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Author |
Khalilov, U.; Yusupov, M.; Bogaerts, A.; Neyts, E.C. |
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Title |
Selective Plasma Oxidation of Ultrasmall Si Nanowires |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
120 |
Issue |
120 |
Pages |
472-477 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Device performance of Si|SiOx core-shell based nanowires critically depends on the exact control over the oxide thickness. Low-temperature plasma oxidation is a highly promising alternative to thermal oxidation allowing for improved control over the oxidation process, in particular for ultrasmall Si nanowires. We here elucidate the room temperature plasma oxidation mechanisms of ultrasmall Si nanowires using hybrid molecular dynamics / force-bias Monte Carlo simulations. We demonstrate how the oxidation and concurrent water formation mechanisms are a function of the oxidizing plasma species and we demonstrate how the resulting core-shell oxide thickness can be controlled through these species. A new mechanism of water formation is discussed in detail. The results provide a detailed atomic level explanation of the oxidation process of highly curved Si surfaces. These results point out a route toward plasma-based formation of ultrathin core-shell Si|SiOx nanowires at room temperature. |
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Wos |
000368562200057 |
Publication Date |
2015-12-21 |
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Abbreviated Series Title |
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Series Volume |
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Edition |
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ISSN |
1932-7447 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
3 |
Open Access |
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Notes |
U.K. and M.Y. gratefully acknowledge financial support from the Research Foundation – Flanders (FWO), Grants 12M1315N and 1200216N. This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. We thank Prof. A. C. T. van Duin for sharing the ReaxFF code. |
Approved |
Most recent IF: 4.536 |
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Call Number |
c:irua:130677 |
Serial |
4002 |
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Permanent link to this record |
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Author |
Bogaerts, A.; van de Sanden, R. |
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Title |
Special Issue of Papers by Plenary and Topical Invited Lecturers at the 22nd International Symposium on Plasma Chemistry (ISPC 22), 5–10 July 2015, Antwerp, Belgium: Introduction |
Type |
Editorial |
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Year |
2016 |
Publication |
Plasma chemistry and plasma processing |
Abbreviated Journal |
Plasma Chem Plasma P |
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Volume |
36 |
Issue |
36 |
Pages |
1-2 |
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Keywords |
Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Wos |
000370720800001 |
Publication Date |
2016-01-11 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0272-4324 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
2.355 |
Times cited |
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Open Access |
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Approved |
Most recent IF: 2.355 |
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Call Number |
c:irua:130713 |
Serial |
4003 |
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Permanent link to this record |
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Author |
Neyts, E.C. |
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Title |
Plasma-Surface Interactions in Plasma Catalysis |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Plasma chemistry and plasma processing |
Abbreviated Journal |
Plasma Chem Plasma P |
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Volume |
36 |
Issue |
36 |
Pages |
185-212 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
In this paper the various elementary plasma—surface interaction processes occurring in plasma catalysis are critically evaluated. Specifically, plasma catalysis at atmospheric pressure is considered. The importance of the various processes is analyzed for the most common plasma catalysis sources, viz. the dielectric barrier discharge and the gliding arc. The role and importance of surface chemical reactions (including adsorption, surface-mediated association and dissociation reactions, and desorption), plasma-induced surface modification, photocatalyst activation, heating, charging, surface discharge formation and electric field enhancement are discussed in the context of plasma catalysis. Numerous examples are provided to demonstrate the importance of the various processes. |
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Wos |
000370720800011 |
Publication Date |
2015-10-16 |
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Series Volume |
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Edition |
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ISSN |
0272-4324 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.355 |
Times cited |
66 |
Open Access |
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Notes |
The author is indebted to many colleagues for fruitful discussions. In particular discussions with A. Bogaerts (University of Antwerp, Belgium), H.-H. Kim (AIST, Japan), J. C. Whitehead (University of Manchester, UK) and T. Nozaki (Tokyo Institute of Technology, Japan) are greatfully acknowledged and appreciated. |
Approved |
Most recent IF: 2.355 |
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Call Number |
c:irua:130742 |
Serial |
4004 |
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Permanent link to this record |
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Author |
Percebom, A.M.M.; Giner-casares, J.J.; Claes, N.; Bals, S.; Loh, W.; Liz-Marzan, L.M. |
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Title |
Janus Gold Nanoparticles Obtained via Spontaneous Binary Polymer Shell Segregation |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Chemical communications |
Abbreviated Journal |
Chem Commun |
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Volume |
52 |
Issue |
52 |
Pages |
4278-4281 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Janus gold nanoparticles are of high interest because they allow directed self-assembly and display plasmonic properties. We succeeded in coating gold nanoparticles with two different polymers that form a Janus shell. The spontaneous segregation of two immiscible polymers at the surface of the nanoparticles was verified by NOESY NMR and most importantly by electron microscopy analysis in two and three dimensions. The Janus structure is additionally shown to affect the aggregation behavior of the nanoparticles. |
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Wos |
000372176500003 |
Publication Date |
2016-02-09 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1359-7345 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.319 |
Times cited |
44 |
Open Access |
OpenAccess |
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Notes |
Funding is acknowledged from the European Research Council (ERC Advanced Grant #267867 Plasmaquo, and ERC Starting Grant #335078 Colouratom). A.M.P. thanks the Brazilian FAPESP for financial support (FAPESP 2012/21930-3 and 2014/01807-8) and J.J. G.-C. acknowledges the Spanish MINECO for a Juan de la Cierva fellowship (#JCI-2012-12517). We thank Ada Herrero Ruiz and Daniel Padró for help with NMR measurements, Malou Henriksen for cell experiments and the Brazilian Synchrotron Laboratory (LNLS) for allocation of SAXS beamtime.; ECAS_Sara; (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); |
Approved |
Most recent IF: 6.319 |
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Call Number |
c:irua:133168 |
Serial |
4009 |
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Permanent link to this record |
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Author |
Yang, Z.; Altantzis, T.; Zanaga, D.; Bals, S.; Van Tendeloo, G.; Pileni, M.-P. |
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Title |
Supracrystalline Colloidal Eggs: Epitaxial Growth and Freestanding Three-Dimensional Supracrystals in Nanoscaled Colloidosomes |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Journal of the American Chemical Society |
Abbreviated Journal |
J Am Chem Soc |
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Volume |
138 |
Issue |
138 |
Pages |
3493-3500 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The concept of template-confined chemical reactions allows the synthesis of complex molecules that would hardly be producible through conventional method. This idea was developed to produce high quality nanocrystals more than 20 years ago. However, template-mediated assembly of colloidal nanocrystals is still at an elementary level, not only because of the limited templates suitable for colloidal assemblies, but also because of the poor control over the assembly of nanocrystals within a confined space. Here, we report the design of a new system called “supracrystalline colloidal eggs” formed by controlled assembly of nanocrystals into complex colloidal supracrystals through superlattice-matched epitaxial overgrowth along the existing colloidosomes. Then, with this concept, we extend the supracrystalline growth to lattice-mismatched binary nanocrystal superlattices, in order to reach anisotropic superlattice growths, yielding freestanding binary nanocrystal supracrystals that could not be produced previously. |
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Address |
CEA/IRAMIS , CEA Saclay F-91191 Gif-sur-Yvette, France |
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Language |
English |
Wos |
000372477700034 |
Publication Date |
2016-02-24 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0002-7863 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
13.858 |
Times cited |
57 |
Open Access |
OpenAccess |
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Notes |
The research leading to these results has been supported by an Advanced Grant of the European Research Council under Grant 267129. The authors appreciate financial support by the European Union under the Framework 7 program under a contract for an Integrated Infrastructure Initiative (Reference No. 312483 ESTEEM2). The authors thank Dr. P. A. Albouy for the SAXS measurement.; esteem2_ta |
Approved |
Most recent IF: 13.858 |
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Call Number |
c:irua:131923 c:irua:131923 |
Serial |
4018 |
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Permanent link to this record |
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Author |
Yuan, R.; Claes, N.; Verheyen, E.; Tuel, A.; Bals, S.; Breynaert, E.; Martens, J.; Kirschhock, C.E.A. |
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Title |
Synthesis of IWW-type germanosilicate zeolite using 5-azonia-spiro[4, 4]nonane as structure directing agent |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
New journal of chemistry |
Abbreviated Journal |
New J Chem |
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Volume |
40 |
Issue |
40 |
Pages |
4319-4324 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
IWW-type zeolite with Si/Ge of 4.9 is obtained using 5-azonia-spiro[4,4]nonane as template in fluoride-free medium under hydrothermal conditions at 175 °C. In an otherwise identical synthesis, using the related 5-azonia-spiro[4,5]decane as structure directing agent, a mixture of IWW and NON zeolite types was formed. In absence of GeO2 from the reactant mixture, pure NON formed. The IWW zeolite was characterized by XRD, SEM, and HRTEM. IWW zeolite displayed a unique morphology and could be calcined at 600 °C without loss of crystallinity. The Si/Ge ratio of the IWW zeolite was increased by postsynthesis modification. Part of the germanium could be eliminated from the as-synthesized IWW zeolite by acid leaching using 6 M HCl solution. Also the calcined material could be degermanated. Here the presence of a silicon source in the acidic leaching solution minimized structural damage. This way the Si/Ge ratio of the IWW zeolite was increased from 4.9 up to 10. |
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Wos |
000375586400038 |
Publication Date |
2016-02-19 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1144-0546 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.269 |
Times cited |
8 |
Open Access |
OpenAccess |
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Notes |
The authors acknowledge FWO/NWO and ESRF for providing beam time at the DUBBLE and SNBL beamlines (ESRF, Grenoble) and P. Abdala for her assistance during the use of the beamline. The authors are grateful to L. Van Tendeloo for taking SEM images. I. Cuppens and K. Houthoofd are thanked for the ICP and AAS measurements. R.Y. acknowledges Chinese Scholarship Council for a CSC doctoral fellowship. JAM and CEAK acknowledge the Flemish government for long-term structural funding (Methusalem). N.C. and S.B. acknowledge financial support from European Research Council (ERC Starting Grant #335078-COLOURATOMS).; ECAS_Sara; (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); |
Approved |
Most recent IF: 3.269 |
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Call Number |
c:irua:133671 |
Serial |
4027 |
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Permanent link to this record |
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Author |
Matthai, C.C.; Lamoen, D.; March, N.H. |
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Title |
Melting temperatures and possible precursor plastic phases of CCl4and GeI4as a function of pressure |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Physics and chemistry of liquids |
Abbreviated Journal |
Phys Chem Liq |
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Volume |
54 |
Issue |
54 |
Pages |
130-134 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The motivation for the present study is to be found in the recent experiments of Fuchizaki and Hamaya on GeI4. They observed a rapid increase in the melting temperature Tm in going from atmospheric pressure to p ~ 2.6 GPa. Tm was found to be largely independent of pressure above this value. In this paper, heuristic arguments are presented to support the idea that until some critical pressure, a crystalline phase of SnI4, CCl4 and GeI4 molecular solids melts into a low density liquid. However, at this critical pressure, a phase boundary intersects Tm(p), separating a low density liquid phase from a high density liquid. The new phase boundary is between the crystal and an amorphous molecular solid with increasing polymerisation as the pressure is increased. |
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Wos |
000365724100012 |
Publication Date |
2015-07-30 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0031-9104 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
1.145 |
Times cited |
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Open Access |
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Notes |
NHM wishes to thank Professors D. Lamoen and C. Van Alsenoy for making possible the continuing affiliation of |
Approved |
Most recent IF: 1.145 |
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Call Number |
c:irua:130190 |
Serial |
4029 |
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Permanent link to this record |
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Author |
Alyörük, M.M.; Aierken, Y.; Çakır, D.; Peeters, F.M.; Sevik, C. |
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Title |
Promising Piezoelectric Performance of Single Layer Transition-Metal Dichalcogenides and Dioxides |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
119 |
Issue |
119 |
Pages |
23231-23237 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Piezoelectricity is a unique material property that allows one to convert mechanical energy into electrical one or vice versa. Transition metal dichalcogenides (TMDC) and transition metal dioxides (TMDO) are expected to have great potential for piezoelectric device applications due to their noncentrosymmetric and two-dimensional crystal structure. A detailed theoretical investigation of the piezoelectric stress (e 11 ) and piezoelectric strain (d 11 ) coefficients of single layer TMDCs and TMDOs with chemical formula MX 2 (where M= Cr, Mo, W, Ti, Zr, Hf, Sn and X = O, S, Se, Te) is presented by using first-principles calculations based on density func- tional theory. We predict that not only the Mo- and W-based members of this family but also the other materials with M= Cr, Ti, Zr and Sn exhibit highly promising piezoelectric properties. CrTe 2 has the largest e 11 and d 11 coefficients among the group VI elements (i.e., Cr, Mo, and W). In addition, the relaxed-ion e 11 and d 11 coefficients of SnS 2 are almost the same as those of CrTe 2 . Furthermore, TiO 2 and ZrO 2 pose comparable or even larger e 11 coefficients as compared to Mo- and W-based TMDCs and TMDOs. Our calculations reveal that TMDC and TMDO structures are strong candidates for future atomically thin piezoelectric applications such as transducers, sensors, and energy harvesting devices due to their piezoelectric coefficients that are comparable (even larger) to currently used bulk piezoelectric materials. |
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Wos |
000362702100054 |
Publication Date |
2015-09-14 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
134 |
Open Access |
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Notes |
M.M.A and C.S. acknowledges the support from Scientific and Technological Research Council of Turkey (TUBITAK- 113F333). C.S. acknowledges support from Anadolu University (BAP-1407F335, -1505F200), and Turkish Academy of Sciences (TUBA-GEBIP). Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. |
Approved |
Most recent IF: 4.536; 2015 IF: 4.772 |
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Call Number |
c:irua:129418 |
Serial |
4035 |
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Permanent link to this record |
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Author |
Altantzis, T.; Yang, Z.; Bals, S.; Van Tendeloo, G.; Pileni, M.-P. |
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Title |
Thermal Stability of CoAu13Binary Nanoparticle Superlattices under the Electron Beam |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
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Volume |
28 |
Issue |
28 |
Pages |
716-719 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
One primary goal of self-assembly in nanoscale regime is to implement multifunctional binary nanoparticle superlattices into practical use. In the last decade, considerable effort has been put into the fabrication of binary nanoparticle superlattices with controllable structure and stoichiometry. However, limited effort has been made in order to improve the stability of these binary nanoparticle superlattices, which is a prerequisite for their potential application. In this work, we demonstrate that the carbon deposition from specimen contamination can play an auxiliary role during the heat treatment of binary nanoparticle superlattices. With the in-situ carbon matrix formation, the thermal stability of CoAu 13 binary nanoparticle superlattices is unambiguously enhanced. |
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Language |
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Wos |
000370112200007 |
Publication Date |
2016-01-20 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0897-4756 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.466 |
Times cited |
10 |
Open Access |
OpenAccess |
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Notes |
The research leading to these results has been supported by an Advanced Grant of the European Research Council under Grant 267129. The authors appreciate financial support by theEuropean Union under the Framework 7 program under a contract for an Integrated Infrastructure Initiative (Reference No. 262348 ESMI). S.B. acknowledges funding from ERC Starting Grant COLOURATOMS (335078).; ECAS_Sara; (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); |
Approved |
Most recent IF: 9.466 |
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Call Number |
c:irua:131908 |
Serial |
4040 |
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Permanent link to this record |
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Author |
Ovsyannikov, S.V.; Bykov, M.; Bykova, E.; Kozlenko, D.P.; Tsirlin, A.A.; Karkin, A.E.; Shchennikov, V.V.; Kichanov, S.E.; Gou, H.; Abakumov, A.M.; Egoavil, R.; Verbeeck, J.; McCammon, C.; Dyadkin, V.; Chernyshov, D.; van Smaalen, S.; Dubrovinsky, L.S. |
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Title |
Charge-ordering transition in iron oxide Fe4O5 involving competing dimer and trimer formation |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Nature chemistry |
Abbreviated Journal |
Nat Chem |
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Volume |
8 |
Issue |
8 |
Pages |
501-508 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Phase transitions that occur in materials, driven, for instance, by changes in temperature or pressure, can dramatically change the materials' properties. Discovering new types of transitions and understanding their mechanisms is important not only from a fundamental perspective, but also for practical applications. Here we investigate a recently discovered Fe4O5 that adopts an orthorhombic CaFe3O5-type crystal structure that features linear chains of Fe ions. On cooling below approximately 150 K, Fe4O5 undergoes an unusual charge-ordering transition that involves competing dimeric and trimeric ordering within the chains of Fe ions. This transition is concurrent with a significant increase in electrical resistivity. Magnetic-susceptibility measurements and neutron diffraction establish the formation of a collinear antiferromagnetic order above room temperature and a spin canting at 85 K that gives rise to spontaneous magnetization. We discuss possible mechanisms of this transition and compare it with the trimeronic charge ordering observed in magnetite below the Verwey transition temperature. |
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Address |
Bayerisches Geoinstitut, Universitat Bayreuth, Universitatsstrasse 30, D-95447, Bayreuth, Germany |
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Place of Publication |
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Editor |
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Language |
English |
Wos |
000374534100019 |
Publication Date |
2016-04-04 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1755-4330 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
25.87 |
Times cited |
51 |
Open Access |
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Notes |
S.V.O. acknowledges the financial support of the Deutsche Forschungsgemeinschaft (DFG) under project OV-110/1-3. A.E.K. and V.V.S. acknowledge the support of the Russian Foundation for Basic Research (Project 14–02–00622a). H.G. acknowledges the support from the Alexander von Humboldt (AvH) Foundation and the National Natural Science Foundation of China (No. 51201148). A.M.A., R.E. and J.V. acknowledge financial support from the European Commission (EC) under the Seventh Framework Programme (FP7) under a contract for an Integrated Infrastructure Initiative, Reference No. 312483- ESTEEM2. R.E. acknowledges support from the EC under FP7 Grant No. 246102 IFOX. A.M.A. acknowledges funding from the Russian Science Foundation (Grant No. 14-13- 00680). A.A.T. acknowledges funding and from the Federal Ministry for Education and Research through the Sofja Kovalevkaya Award of the AvH Foundation. Funding from the Fund for Scientific Research Flanders under FWO Project G.0044.13N is acknowledged. M.B. and S.v.S. acknowledge support from the DFG under Project Sm55/15-2. We acknowledge the European Synchrotron Radiation Facility for the provision of synchrotron radiation facilities.; esteem2jra2; esteem2jra3 |
Approved |
Most recent IF: 25.87 |
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Call Number |
c:irua:133593 c:irua:133593UA @ admin @ c:irua:133593 |
Serial |
4068 |
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Permanent link to this record |
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Author |
Saqlain, M.A.; Hussain, A.; Siddiq, D.M.; Leenaerts, O.; Leitão, A.A. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
DFT Study of Synergistic Catalysis of the Water-Gas-Shift Reaction on Cu-Au Bimetallic Surfaces |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
ChemCatChem |
Abbreviated Journal |
Chemcatchem |
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Volume |
8 |
Issue |
8 |
Pages |
1208-1217 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The water-gas-shift reaction (WGSR) is an important industrial process that can be significantly enhanced at suitable catalyst surfaces. In this work, we investigate the catalytic behavior of metallic Cu(1 0 0) and bimetallic Cu–Au(1 0 0) surfaces. With density functional theory calculations, the variation in the Gibbs free energy (ΔG°), the activation barriers, and the rate constants for the WGSR are calculated. The variation in ΔG° for water dissociation shows that the process is spontaneous up to 520 K on the bimetallic surface and up to 229 K on the Cu(1 0 0) surface. The calculated rate constants for the process also show that the bimetallic surface is much more reactive than the Cu(1 0 0) surface. The calculated pressure–temperature phase diagram for water dissociation shows that the partial pressure of H2O required for water dissociation on the bimetallic surface is substantially lower than that on the Cu(1 0 0) surface at all the studied temperatures. Additionally, the calculations demonstrate that the kinetics of the water-gas-shift reaction is dominated by redox processes on both the surfaces. |
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Wos |
000373074900026 |
Publication Date |
2016-02-26 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1867-3880 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.803 |
Times cited |
8 |
Open Access |
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Notes |
; The authors would like to thank the Brazilian agencies CNPq, CAPES, FAPEMIG (CEX-PPM-00262/13), and TWAS for financial support and CENAPAD-SP for computational facilities. M.A. Saqlain pays special thanks to all the members of GFQSI for making his stay in Brazil memorable. ; |
Approved |
Most recent IF: 4.803 |
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Call Number |
c:irua:133236 |
Serial |
4070 |
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Permanent link to this record |
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Author |
Batuk, D.; Tsirlin, A.A.; Filimonov, D.S.; Zakharov, K.V.; Volkova, O.S.; Vasiliev, A.; Hadermann, J.; Abakumov, A.M. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Bi(3n+1)Ti7Fe(3n-3)O(9n+11) Homologous Series: Slicing Perovskite Structure with Planar Interfaces Containing Anatase-like Chains |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Inorganic chemistry |
Abbreviated Journal |
Inorg Chem |
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Volume |
55 |
Issue |
55 |
Pages |
1245-1257 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The n = 3-6 members of a new perovskite-based homologous series Bi(3n+1)Ti7Fe(3n-3)O(9n+11) are reported. The crystal structure of the n = 3 Bi10Ti7Fe6O38 member is refined using a combination of X-ray and neutron powder diffraction data (a = 11.8511(2) A, b = 3.85076(4) A, c = 33.0722(6) A, S.G. Immm), unveiling the partially ordered distribution of Ti(4+) and Fe(3+) cations and indicating the presence of static random displacements of the Bi and O atoms. All Bi(3n+1)Ti7Fe(3n-3)O(9n+11) structures are composed of perovskite blocks separated by translational interfaces parallel to the (001)p perovskite planes. The thickness of the perovskite blocks increases with n, while the atomic arrangement at the interfaces remains the same. The interfaces comprise chains of double edge-sharing (Fe,Ti)O6 octahedra connected to the octahedra of the perovskite blocks by sharing edges and corners. This configuration shifts the adjacent perovskite blocks relative to each other over a vector (1/2)[110]p and creates S-shaped tunnels along the [010] direction. The tunnels accommodate double columns of the Bi(3+) cations, which stabilize the interfaces owing to the stereochemical activity of their lone electron pairs. The Bi(3n+1)Ti7Fe(3n-3)O(9n+11) structures can be formally considered either as intergrowths of perovskite modules and polysynthetically twinned modules of the Bi2Ti4O11 structure or as intergrowths of the 2D perovskite and 1D anatase fragments. Transmission electron microscopy (TEM) on Bi10Ti7Fe6O38 reveals that static atomic displacements of Bi and O inside the perovskite blocks are not completely random; they are cooperative, yet only short-range ordered. According to TEM, the interfaces can be laterally shifted with respect to each other over +/-1/3a, introducing an additional degree of disorder. Bi10Ti7Fe6O38 is paramagnetic in the 1.5-1000 K temperature range due to dilution of the magnetic Fe(3+) cations with nonmagnetic Ti(4+). The n = 3, 4 compounds demonstrate a high dielectric constant of 70-165 at room temperature. |
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Address |
Center for Electrochemical Energy Storage, Skolkovo Institute of Science and Technology , Nobelya str. 3, 143026 Moscow, Russia |
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Corporate Author |
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English |
Wos |
000369356800031 |
Publication Date |
2016-01-09 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0020-1669 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.857 |
Times cited |
3 |
Open Access |
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Notes |
We are grateful to the Laboratory for Neutron Scattering and Imaging of Paul Scherrer Institut (LNS PSI, Villigen, Switzerland) for granting beam time at the HRPT diffrac- tometer and to Dr. Denis Sheptyakov for the technical support during the experiment. We are also grateful to Valery Verchenko for his help with magnetization measurements. The work has been supported by the Russian Science Foundation (grant 14-13-00680). A.A.T. was partly supported by the Federal Ministry for Education and Science through a Sofja Kovalevskaya Award of Alexander von Humboldt Foundation. |
Approved |
Most recent IF: 4.857 |
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Call Number |
c:irua:132247 |
Serial |
4073 |
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Permanent link to this record |
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Author |
Fedotov, S.S.; Kuzovchikov, S.M.; Khasanova, N.R.; Drozhzhin, O.A.; Filimonov, D.S.; Karakulina, O.M.; Hadermann, J.; Abakumov, A.M.; Antipov, E.V. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
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Title |
Synthesis, structure and electrochemical properties of LiNaCo0.5Fe0.5PO4F fluoride-phosphate |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
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Volume |
242 |
Issue |
242 |
Pages |
70-77 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
LiNaCo 0.5 Fe 0.5 PO 4 F fluoride-phosphate was synthesized via conventional solid-state and novel freeze-drying routes. The crystal structure was refined based on neutron powder diffraction (NPD) data and validated by electron diffraction (ED) and high-resolution transmission electron microscopy (HRTEM). The alkali ions are ordered in LiNaCo 0.5 Fe 0.5 PO 4 F and the transition metals jointly occupy the same crystallographic sites. The oxidation state and oxygen coordination environment of the Fe atoms were verified by 57 Fe Mössbauer spectroscopy. Electrochemical tests of the LiNaCo 0.5 Fe 0.5 PO 4 F cathode material demonstrated a reversible activity of the Fe 3+ /Fe 2+ redox couple at the electrode potential near 3.4 V and minor activity of the Co 3+ /Co 2+ redox couple over 5 V vs Li/Li + . The material exhibits a good capacity retention in the 2.4÷4.6 V vs Li/Li + potential range with the delivered discharge capacity of more than 82% (theo.) regarding Fe 3+ /Fe 2+ . |
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Place of Publication |
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Language |
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Wos |
000383304900010 |
Publication Date |
2016-02-27 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0022-4596 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.299 |
Times cited |
1 |
Open Access |
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Notes |
The authors kindly thank Dr. O. A. Shlyakhtin for the assistance in the freeze-drying synthesis. We are grateful to the Laboratory for Neutron Scattering and Imaging (NLS) at the Paul Scherrer Institut (Villigen, Switzerland) for granting beam time at the HRPT diffractometer and to Dr. D. V. Sheptyakov for the technical support during the experiment. The work was partly supported by Russian Foundation for Basic Research (RFBR grant 13-03-00495a, 14-29-04064 ofim, 16-33-01131 mola), Skoltech Center for Electrochemical Energy Storage and Moscow State University Development Program up to 2020. J. Hadermann, O.M. Karakulina and A.M. Abakumov acknowledge support from FWO under grant G040116N. |
Approved |
Most recent IF: 2.299 |
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Call Number |
c:irua:133776 |
Serial |
4075 |
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Permanent link to this record |
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Author |
Batuk, D.; Batuk, M.; Tsirlin, A.A.; Hadermann, J.; Abakumov, A.M. |
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Title |
Trapping of Oxygen Vacancies at Crystallographic Shear Planes in Acceptor-Doped Pb-Based Ferroelectrics |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Angewandte Chemie: international edition in English |
Abbreviated Journal |
Angew Chem Int Edit |
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Volume |
54 |
Issue |
54 |
Pages |
14787-14790 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The defect chemistry of the ferroelectric material PbTiO3 after doping with Fe(III) acceptor ions is reported. Using advanced transmission electron microscopy and powder X-ray and neutron diffraction, we demonstrate that even at concentrations as low as circa 1.7% (material composition approximately ABO2.95), the oxygen vacancies are trapped into extended planar defects, specifically crystallographic shear planes. We investigate the evolution of these defects upon doping and unravel their detailed atomic structure using the formalism of superspace crystallography, thus unveiling their role in nonstoichiometry in the Pb-based perovskites. |
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Address |
Chemistry Department, Moscow State University, 119991, Moscow (Russia). artem.abakumov@uantwerpen.be |
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English |
Wos |
000367723400031 |
Publication Date |
2015-10-21 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1433-7851 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
11.994 |
Times cited |
3 |
Open Access |
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Notes |
A.M.A. is grateful to the Russian Science Foundation (grant 14-13-00680). AT was funded by the Mobilitas grant MTT77 of the ESF and by the Federal Ministry for Education and Research through the Sofja Kovalevskaya Award of Alexander von Humboldt Foundation. |
Approved |
Most recent IF: 11.994; 2015 IF: 11.261 |
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Call Number |
c:irua:131104 |
Serial |
4080 |
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Permanent link to this record |
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Author |
Serrano-Montes, A.B.; Langer, J.; Henriksen-Lacey, M.; Jimenez de Aberasturi, D.; Solís, D.M.; Taboada, J.M.; Obelleiro, F.; Sentosun, K.; Bals, S.; Bekdemir, A.; Stellacci, F.; Liz-Marzán, L.M. |
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Title |
Gold Nanostar-Coated Polystyrene Beads as Multifunctional Nanoprobes for SERS Bioimaging |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
120 |
Issue |
120 |
Pages |
20860-20868 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Hybrid colloidal nanocomposites comprising polystyrene beads and plasmonic gold nanostars are reported as multifunctional optical nanoprobes. Such self-assembled structures are excellent Raman enhancers for bio-applications as they feature plasmon modes in the near infrared “first biological transparency window”. In this proof of concept study, we used 4- mercaptobenzoic acid as a Raman-active molecule to optimize the density of gold nanostars on polystyrene beads, improving SERS performance and thereby allowing in vitro cell culture imaging. Interestingly, intermediate gold nanostar loadings were found to yield higher SERS response, which was confirmed by electromagnetic modeling. These engineered hybrid nanostructures notably improve the possibilities of using gold nanostars as SERS tags. Additionally, when fluorescently labeled polystyrene bead are used as colloidal carriers, the composite particles can be applied as promising tools for multimodal bioimaging. |
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Wos |
000384034600045 |
Publication Date |
2016-05-22 |
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Abbreviated Series Title |
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Series Volume |
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Edition |
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ISSN |
1932-7447 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
64 |
Open Access |
OpenAccess |
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Notes |
Funding is acknowledged from the European Commission (Grant #310445-2 SAVVY), the European Research Council (ERC Advanced Grant #267867 Plasmaquo, and ERC Starting Grant #335078 Colouratom) and the Spanish MINECO (Project MAT2013-46101-R). We thank IKERLAT Polymers for the non-fluorescent PS beads and Prof. Juan Mareque, Prof. Soledad Penades and Dr. Sergio Moya (CIC biomagune) for borrowing various cell lines. D.M.S., J.M.T, and F.O. acknowledge funding from the European Regional Development Fund (ERDF) and the Spanish MINECO (Projects MAT2014-58201-C2-1-R, MAT2014- 58201-C2-2-R), from the ERDF and the Galician Regional Government under agreement for funding the Atlantic Research Center for Information and Communication Technologies (AtlantTIC), and from the ERDF and the Extremadura Regional Government (Junta de Extremadura) under Project IB13185. (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); ; ECAS_Sara; |
Approved |
Most recent IF: 4.536 |
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Call Number |
c:irua:133952 |
Serial |
4082 |
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Permanent link to this record |
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Author |
Lottini, E.; López-Ortega, A.; Bertoni, G.; Turner, S.; Meledina, M.; Van Tendeloo, G.; de Julián Fernández, C.; Sangregorio, C. |
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Title |
Strongly Exchange Coupled Core|Shell Nanoparticles with High Magnetic Anisotropy: A Strategy toward Rare-Earth-Free Permanent Magnets |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
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Volume |
28 |
Issue |
28 |
Pages |
4214-4222 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Antiferromagnetic(AFM)|ferrimagnetic(FiM) core|shell (CS) nanoparticles (NPs) of formula Co0.3Fe0.7O|Co0.6Fe2.4O4 with mean diameter from 6 to 18 nm have been synthesized through a one-pot thermal decomposition process. The CS structure has been generated by topotaxial oxidation of the core region, leading to the formation of a highly monodisperse single inverted AFM|FiM CS system with variable AFM-core diameter and constant FiM-shell thickness (~2 nm). The sharp interface, the high structural matching between both phases and the good crystallinity of the AFM material have been structurally demonstrated and are corroborated by the robust exchange-coupling between AFM and FiM phases, which gives rise to one among the largest exchange bias (HE) values ever reported for CS NPs (8.6 kOe) and to a strongly enhanced coercive field (HC). In addition, the investigation of the magnetic properties as a function of the AFM-core size (dAFM), revealed a non-monotonous trend of both HC and HE, which display a maximum value for dAFM = 5 nm (19.3 and 8.6 kOe, respectively). These properties induce a huge improvement of the capability of storing energy of the material, a result which suggests that the combination of highly anisotropic AFM|FiM materials can be an efficient strategy towards the realization of novel Rare Earth-free permanent magnets. |
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Wos |
000378973100013 |
Publication Date |
2016-05-20 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0897-4756 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.466 |
Times cited |
48 |
Open Access |
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Notes |
This work was supported by the EU-FP7 through NANOPYME Project (No. 310516) and Integrated Infrastructure Initiative ESTEEM2 (No. 312483). S.T. gratefully acknowledges the FWO Flanders for a post-doctoral scholarship.; esteem2_ta |
Approved |
Most recent IF: 9.466 |
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Call Number |
c:irua:134084 c:irua:134084 |
Serial |
4092 |
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Permanent link to this record |
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Author |
Nikolaev, A.V.; Lamoen, D.; Partoens, B. |
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Title |
Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
145 |
Issue |
145 |
Pages |
014101 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
In order to increase the accuracy of the linearized augmented plane wave (LAPW) method, we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different linearization energies corresponding to two different electron bands (or energy windows). We demonstrate that this case can be reduced to the standard treatment within the LAPW paradigm where the usual basis set is enriched by the basis functions of the tight binding type, which go to zero with zero derivative at the sphere boundary. We show that the task is closely related with the problem of extended core states which is currently solved by applying the LAPW method with local orbitals (LAPW+LO). In comparison with LAPW+LO, the number of supplemented basis functions in our approach is doubled, which opens up a new channel for the extension of the LAPW and LAPW+LO basis sets. The appearance of new supplemented basis functions absent in the LAPW+LO treatment is closely related with the existence of the ul-component in the canonical LAPW method. We discuss properties of additional tight binding basis functions and apply the extended basis set for computation of electron energy bands of lanthanum (face and body centered structures) and hexagonal close packed lattice of cadmium. We demonstrate that the new treatment gives lower total energies in comparison with both canonical LAPW and LAPW+LO, with the energy difference more pronounced for intermediate and poor LAPW basis sets. |
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Wos |
000379584700003 |
Publication Date |
2016-07-05 |
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Abbreviated Series Title |
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Series Volume |
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Edition |
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ISSN |
0021-9606 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.965 |
Times cited |
11 |
Open Access |
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Notes |
A.V.N. acknowledges useful discussions with B. Verberck, E. V. Tkalya, and A. V. Bibikov. |
Approved |
Most recent IF: 2.965 |
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Call Number |
c:irua:134290 |
Serial |
4099 |
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Permanent link to this record |
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Author |
Bal, K.M.; Neyts, E.C. |
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Title |
Direct observation of realistic-temperature fuel combustion mechanisms in atomistic simulations |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Chemical science |
Abbreviated Journal |
Chem Sci |
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Volume |
7 |
Issue |
7 |
Pages |
5280-5286 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Atomistic simulations can in principle provide an unbiased description of all mechanisms, intermediates, and products of complex chemical processes. However, due to the severe time scale limitation of conventional simulation techniques, unrealistically high simulation temperatures are usually applied, which are a poor approximation of most practically relevant low-temperature applications. In this work, we demonstrate the direct observation at the atomic scale of the pyrolysis and oxidation of n-dodecane at temperatures as low as 700 K through the use of a novel simulation technique, collective variable-driven hyperdynamics (CVHD). A simulated timescale of up to 39 seconds is reached. Product compositions and dominant mechanisms are found to be strongly temperature-dependent, and are consistent with experiments and kinetic models. These simulations provide a first atomic-level look at the full dynamics of the complicated fuel combustion process at industrially relevant temperatures and time scales, unattainable by conventional molecular dynamics simulations. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Wos |
000380893900059 |
Publication Date |
2016-05-05 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2041-6520 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.668 |
Times cited |
22 |
Open Access |
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Notes |
K. M. B. is funded as PhD fellow (aspirant) of the FWO-Flanders (Fund for Scientic Research-Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), funded by the Hercules Foundation and the Flemish Government – department EWI. The authors would also like to thank S. Banerjee for assisting with the interpretation of the experimental results. |
Approved |
Most recent IF: 8.668 |
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Call Number |
c:irua:134577 c:irua:135670 |
Serial |
4105 |
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Permanent link to this record |
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Author |
Ying, J.; Hu, Z.-Y.; Yang, X.-Y.; Wei, H.; Xiao, Y.-X.; Janiak, C.; Mu, S.-C.; Tian, G.; Pan, M.; Van Tendeloo, G.; Su, B.-L. |
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Title |
High viscosity to highly dispersed PtPd bimetallic nanocrystals for enhanced catalytic activity and stability |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Chemical communications |
Abbreviated Journal |
Chem Commun |
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Volume |
52 |
Issue |
52 |
Pages |
8219-8222 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
A facile high-viscosity-solvent method is presented to synthesize PtPd bimetallic nanocrystals highly dispersed in different mesostructures (2D and 3D structures), porosities (large and small pore sizes), and compositions (silica and carbon). Further, highly catalytic activity, stability and durability of the nanometals have been proven in different catalytic reactions. |
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Address |
State Key Laboratory Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, 122, Luoshi Road, Wuhan, 430070, China. xyyang@whut.edu.cn |
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Corporate Author |
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Publisher |
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Place of Publication |
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Editor |
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Language |
English |
Wos |
000378715400006 |
Publication Date |
2016-05-16 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1359-7345 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.319 |
Times cited |
19 |
Open Access |
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Notes |
This work was supported by NFSC (51472190 and 51503166), ISTCP (2015DFE52870), PCSIRT (IRT15R52) of China, and the Integrated Infrastructure Initiative of EU (312483-ESTEEM2).; esteem2jra4 |
Approved |
Most recent IF: 6.319 |
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Call Number |
c:irua:134660 c:irua:134660 |
Serial |
4110 |
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Permanent link to this record |
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Author |
Bercx, M.; Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. |
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Title |
First-principles analysis of the spectroscopic limited maximum efficiency of photovoltaic absorber layers for CuAu-like chalcogenides and silicon |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
18 |
Issue |
18 |
Pages |
20542-20549 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
Chalcopyrite semiconductors are of considerable interest for application as absorber layers in thin-film photovoltaic cells. When growing films of these compounds, however, they are often found to contain CuAu-like domains, a metastable phase of chalcopyrite. It has been reported that for CuInS2, the presence of the CuAu-like phase improves the short circuit current of the chalcopyrite-based photovoltaic cell. We investigate the thermodynamic stability of both phases for a selected list of I-III-VI2 materials using a first-principles density functional theory approach. For the CuIn-VI2 compounds, the difference in formation energy between the chalcopyrite and CuAu-like phase is found to be close to 2 meV per atom, indicating a high likelihood of the presence of CuAu-like domains. Next, we calculate the spectroscopic limited maximum efficiency (SLME) of the CuAu-like phase and compare the results with those of the corresponding chalcopyrite phase. We identify several candidates with a high efficiency, such as CuAu-like CuInS2, for which we obtain an SLME of 29% at a thickness of 500 nm. We observe that the SLME can have values above the Shockley-Queisser (SQ) limit, and show that this can occur because the SQ limit assumes the absorptivity to be a step function, thus overestimating the radiative recombination in the detailed balance approach. This means that it is possible to find higher theoretical efficiencies within this framework simply by calculating the J-V characteristic with an absorption spectrum. Finally, we expand our SLME analysis to indirect band gap absorbers by studying silicon, and find that the SLME quickly overestimates the reverse saturation current of indirect band gap materials, drastically lowering their calculated efficiency. |
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Address |
EMAT & CMT groups, Department of Physics, University of Antwerp, Campus Groenenborger, Groenenborgerlaan 171, 2020 Antwerp, Belgium. marnik.bercx@uantwerpen.be |
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Corporate Author |
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Place of Publication |
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Language |
English |
Wos |
000381428600058 |
Publication Date |
2016-07-08 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
34 |
Open Access |
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Notes |
We acknowledge financial support of FWO-Vlaanderen through projects G.0150.13N and G.0216.14N and ERA-NET RUS Plus/FWO, Grant G0D6515N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO FWOVlaanderen. |
Approved |
Most recent IF: 4.123 |
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Call Number |
c:irua:135091 |
Serial |
4112 |
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Permanent link to this record |
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Author |
Hill, E.H.; Claes, N.; Bals, S.; Liz-Marzán, L.M. |
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Title |
Layered Silicate Clays as Templates for Anisotropic Gold Nanoparticle Growth |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
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Volume |
28 |
Issue |
28 |
Pages |
5131-5139 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Clay minerals are abundant natural materials arising in the presence of water and are composed of small particles of different sizes and shapes. The interlamellar space between layered silicate clays can also be used to host a variety of different organic and inorganic guest molecules or particles. Recent studies of clay−metal hybrids formed by impregnation of nanoparticles into the interlayer spaces of the clays have not demonstrated the ability for templated growth following the shape of the particles. Following this line of interest, a method for the synthesis of gold nanoparticles on the synthetic layered silicate clay laponite was developed. This approach can be used to make metal−clay nanoparticles with a variety of morphologies while retaining the molecular adsorption properties of the clay. The surface enhanced Raman scattering enhancement of these particles was also found to be greater than that obtained from other metal nanoparticles of a similar morphology, likely due to increased dye adsorption by the presence of the clay. The hybrid particles presented herein will contribute to further study of plasmonic
sensing, catalysis, dye aggregation, and novel composite materials. |
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Corporate Author |
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Place of Publication |
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Wos |
000380576700031 |
Publication Date |
2016-07-02 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0897-4756 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.466 |
Times cited |
13 |
Open Access |
OpenAccess |
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Notes |
This work has been supported by the European Research Council (ERC Advanced Grant No. 267867, PLASMAQUO). E.H.H. thanks the Spanish Ministry of Economy and Competitiveness for providing a Juan de la Cierva Fellowship (FJCI-2014-22598). N.C. and S.B. acknowledge financial support from European Research Council (ERC Starting Grant #335078-COLOURATOM). We gratefully acknowledge A. B. Serrano-Montes for providing the seed-mediated Au nanostars.; ECAS_Sara; (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); |
Approved |
Most recent IF: 9.466 |
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Call Number |
c:irua:135178 c:irua:135178 |
Serial |
4117 |
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Permanent link to this record |
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Author |
Matsubara, M.; Saniz, R.; Partoens, B.; Lamoen, D. |
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Title |
Doping anatase TiO2with group V-b and VI-b transition metal atoms: a hybrid functional first-principles study |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
19 |
Issue |
19 |
Pages |
1945-1952 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
We investigate the role of transition metal atoms of group V-b (V, Nb, Ta) and VI-b (Cr, Mo, W) as n- or p-type dopants in anatase TiO$2$ using thermodynamic
principles and density functional theory with the Heyd-Scuseria-Ernzerhof HSE06 hybrid functional. The HSE06 functional provides a realistic value for the band gap, which ensures a correct classification of dopants as shallow or deep donors or acceptors. Defect formation energies and thermodynamic transition levels are calculated taking into account the constraints imposed by the stability of TiO$2$ and the solubility limit of the impurities.
Nb, Ta, W and Mo are identified as shallow donors. Although W provides two electrons, Nb and Ta show a considerable lower formation energy, in particular under O-poor conditions. Mo donates in principle one electron, but under specific conditions can turn into a double donor. V impurities are deep donors and Cr
shows up as an amphoteric defect, thereby acting as an electron trapping center in n-type TiO$_2$ especially under O-rich conditions. A comparison with the available experimental data yields excellent agreement. |
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Corporate Author |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000394426400027 |
Publication Date |
2016-12-12 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
19 |
Open Access |
OpenAccess |
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Notes |
We gratefully acknowledge financial support from the IWTVlaanderenthrough projects G.0191.08 and G.0150.13, and the BOF-NOI of the University of Antwerp. This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, which is funded by the Hercules foundation. M. M. acknowledges financial support from the GOA project ‘‘XANES meets ELNES’’ of the University of Antwerp. |
Approved |
Most recent IF: 4.123 |
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Call Number |
EMAT @ emat @ c:irua:140835 |
Serial |
4421 |
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Permanent link to this record |
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Author |
Bretos, I.; Schneller, T.; Falter, M.; Baecker, M.; Hollmann, E.; Woerdenweber, R.; Molina-Luna, L.; Van Tendeloo, G.; Eibl, O. |
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Title |
Solution-derived YBa2Cu3O7-\delta (YBCO) superconducting films with BaZrO3 (BZO) nanodots based on reverse micelle stabilized nanoparticles |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Journal of materials chemistry C : materials for optical and electronic devices |
Abbreviated Journal |
J Mater Chem C |
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Volume |
3 |
Issue |
3 |
Pages |
3971-3979 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Superconducting YBa2Cu3O7-delta (YBCO) films with artificial BaZrO3 (BZO) nanodots were prepared using a chemical solution deposition method involving hybrid solutions composed of trifluoroacetate-based YBCO precursors and reverse micelle stabilized BZO nanoparticle dispersions. Microemulsion-mediated synthesis was used to obtain nano-sized (similar to 12 nm) and mono-dispersed BZO nanoparticles that preserve their features once introduced into the YBCO solution, as revealed by dynamic light scattering. Phase pure, epitaxial YBCO films with randomly oriented BZO nanodots distributed over their whole microstructure were grown from the hybrid solutions on (100) LaAlO3 substrates. The morphology of the YBCO-BZO nanocomposite films was strongly influenced by the amount of nanoparticles incorporated into the system, with contents ranging from 5 to 40 mol%. Scanning electron microscopy showed a high density of isolated second-phase defects consisting of BZO nanodots in the nanocomposite film with 10 mol% of BZO. Furthermore, a direct observation and quantitative analysis of lattice defects in the form of interfacial edge dislocations directly induced by the BZO nanodots was evidenced by transmission electron microscopy. The superconducting properties (77 K) of the YBCO films improved considerably by the presence of such nanodots, which seem to enhance the morphology of the sample and therefore the intergranular critical properties. The incorporation of preformed second-phase defects (here, BZO) during the growth of the superconducting phase is the main innovation of this novel approach for the all-solution based low-cost fabrication of long-length coated conductors. |
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Corporate Author |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000352870400018 |
Publication Date |
2015-03-06 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2050-7526; 2050-7534 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.256 |
Times cited |
19 |
Open Access |
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Notes |
This work was supported by the German Federal Ministry of Economics and Technology (BMWi) contract no. 0327433A (project ELSA). L. Molina-Luna and G. Van Tendeloo acknowledge funding from the European Research Council (ERC grant no. 24691-COUNTATOMS). The authors gratefully acknowledge J. Dornseiffer for the support with preparation of the microemulsions for the BZO nanoparticles; G. Wasse for the SEM images; and T. Po¨ssinger for the preparation of the artwork. Eurotape |
Approved |
Most recent IF: 5.256; 2015 IF: 4.696 |
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Call Number |
UA @ lucian @ c:irua:132575 |
Serial |
4245 |
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Permanent link to this record |
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Author |
Lander, L.; Rousse, G.; Abakumov, A.M.; Sougrati, M.; Van Tendeloo, G.; Tarascon, J.-M. |
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Title |
Structural, electrochemical and magnetic properties of a novel KFeSO4F polymorph |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Journal of materials chemistry A : materials for energy and sustainability |
Abbreviated Journal |
J Mater Chem A |
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Volume |
3 |
Issue |
3 |
Pages |
19754-19764 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
In the quest for sustainable and low-cost positive electrode materials for Li-ion batteries, we discovered, as reported herein, a new low temperature polymorph of KFeSO4F. Contrary to the high temperature phase crystallizing in a KTiOPO4-like structure, this new phase adopts a complex layer-like structure built on FeO4F2 octahedra and SO4 tetrahedra, with potassium cations located in between the layers, as solved using neutron and synchrotron diffraction experiments coupled with electron diffraction. The detailed analysis of the structure reveals an alternation of edge-and corner-shared FeO4F2 octahedra leading to a large monoclinic cell of 1771.774(7) angstrom(3). The potassium atoms are mobile within the structure as deduced by ionic conductivity measurements and confirmed by the bond valence energy landscape approach thus enabling a partial electrochemical removal of K+ and uptake of Li+ at an average potential of 3.7 V vs. Li+/Li-0. Finally, neutron diffraction experiments coupled with SQUID measurements reveal a long range antiferromagnetic ordering of the Fe2+ magnetic moments below 22 K with a possible magnetoelectric behavior. |
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Place of Publication |
Cambridge |
Editor |
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Wos |
000362041300018 |
Publication Date |
2015-08-17 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2050-7488; 2050-7496 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.867 |
Times cited |
11 |
Open Access |
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Notes |
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Approved |
Most recent IF: 8.867; 2015 IF: 7.443 |
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Call Number |
UA @ lucian @ c:irua:132566 |
Serial |
4253 |
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Permanent link to this record |
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Author |
van der Stam, W.; Gradmann, S.; Altantzis, T.; Ke, X.; Baldus, M.; Bals, S.; de Mello Donega, C. |
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Title |
Shape Control of Colloidal Cu2-x S Polyhedral Nanocrystals by Tuning the Nucleation Rates |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
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Volume |
28 |
Issue |
28 |
Pages |
6705-6715 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Synthesis protocols for colloidal nanocrystals (NCs) with narrow size and shape distributions are of particular interest for the successful implementation of these nanocrystals into devices. Moreover, the preparation of NCs with well-defined crystal phases is of key importance. In this work, we show that Sn(IV)-thiolate complexes formed in situ strongly influence the nucleation and growth rates of colloidal Cu2-x S polyhedral NCs, thereby dictating their final size, shape, and crystal structure. This allowed us to successfully synthesize hexagonal bifrustums and hexagonal bipyramid NCs with low-chalcocite crystal structure, and hexagonal nanoplatelets with various thicknesses and aspect ratios with the djurleite crystal structure, by solely varying the concentration of Sn(IV)-additives (namely, SnBr4) in the reaction medium. Solution and solid-state 119Sn NMR measurements show that SnBr4 is converted in situ to Sn(IV)-thiolate complexes, which increase the Cu2-x S nucleation barrier without affecting the precursor conversion rates. This influences both the nucleation and growth rates in a concentration-dependent fashion and leads to a better separation between nucleation and growth. Our approach of tuning the nucleation and growth rates with in situ-generated Sn-thiolate complexes might have a more general impact due to the availability of various metal-thiolate complexes, possibly resulting in polyhedral NCs of a wide variety of metal-sulfide compositions. |
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Address |
Condensed Matter and Interfaces, Debye Institute for Nanomaterials Science, Utrecht University , P.O. Box 80000, 3508 TA Utrecht, The Netherlands |
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Corporate Author |
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Publisher |
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Place of Publication |
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Editor |
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Language |
English |
Wos |
000384399000037 |
Publication Date |
2016-09-02 |
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Series Editor ![sorted by Series Editor field, ascending order (up)](img/sort_asc.gif) |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0897-4756 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.466 |
Times cited |
27 |
Open Access |
OpenAccess |
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Notes |
W.v.d.S. and C.d.M.D. acknowledge financial support from the division of Chemical Sciences (CW) of The Netherlands Organization for Scientific Research (NWO) under grant number ECHO.712.012.001. M.B. also gratefully acknowledges NWO for funding the NMR infrastructure (Middle Groot program, grant number 700.58.102). S.B. acknowledges financial support from the European Research Council (ERC Starting Grant # 335078-COLOURATOMS).; ECAS_Sara; (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); |
Approved |
Most recent IF: 9.466 |
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Call Number |
EMAT @ emat @ c:irua:135928 |
Serial |
4285 |
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Permanent link to this record |
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Author |
Perez, A.J.; Batuk, D.; Saubanère, M.; Rousse, G.; Foix, D.; Mc Calla, E.; J. Berg, E.; Dugas, R.; van den Bos, K. H. W.; Doublet, M.-L.; Gonbeau, D.; Abakumov, A.M.; Van Tendeloo, G.; Tarascon, J.-M. |
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Title |
Strong oxygen participation in the redox governing the structural and electrochemical properties of Na-rich layered oxide Na2IrO3 |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
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Volume |
28 |
Issue |
28 |
Pages |
8278-8288 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The recent revival of the Na-ion battery concept has prompted intense activities in the search for new Na-based layered oxide positive electrodes. The largest capacity to date was obtained for a Na-deficient layered oxide that relies on cationic redox processes only. To go beyond this limit, we decided to chemically manipulate these Na-based layered compounds in a way to trigger the participation of the anionic network. We herein report the electrochemical properties of a Na-rich phase Na2IrO3, which can reversibly cycle 1.5 Na+ per formula unit while not suffering from oxygen release nor cationic migrations. Such large capacities, as deduced by complementary XPS, X-ray/neutron diffraction and transmission electron microscopy measurements, arise from cumulative cationic and anionic redox processes occurring simultaneously at potentials as low as 3.0 V. The inability to remove more than 1.5 Na+ is rooted in the formation of an O1-type phase having highly stabilized Na sites as confirmed by DFT calculations, which could rationalize as well the competing metal/oxygen redox processes in Na2IrO3. This work will help to define the most fertile directions in the search for novel high energy Na-rich materials based on more sustainable elements than Ir. |
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Wos |
000388914500021 |
Publication Date |
2016-10-17 |
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ISSN |
0897-4756 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.466 |
Times cited |
45 |
Open Access |
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Notes |
The authors thank Montse Casas-Cabanas and Marine Reynaud for discussions about the FAULTS program, Sandra Van Aert for her great help in guiding us towards the use of the statistical parameter estimation method for establishing the O-O histogram, and Thomas Hansen and Vladimir Pomjakushin for their precious help in neutron diffraction experiments. This work is based on experiments performed at the Swiss spallation neutron source SINQ, Paul Scherrer Institute, Villigen, Switzerland, and at Institut Laue Langevin, Grenoble, France. Use of the 11-BM mail service of the APS at Argonne National Laboratory was supported by the U.S. department of Energy under contract No. DE-AC02-06CH11357 and is greatly acknowledged. |
Approved |
Most recent IF: 9.466 |
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Call Number |
EMAT @ emat @ c:irua:135994 |
Serial |
4287 |
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Author |
Aghaei, M.; Lindner, H.; Bogaerts, A. |
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Title |
Ion Clouds in the Inductively Coupled Plasma Torch: A Closer Look through Computations |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
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Volume |
88 |
Issue |
88 |
Pages |
8005-8018 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We have computationally investigated the introduction of copper elemental particles in an inductively coupled plasma torch connected to a sampling cone, including for the first time the ionization of the sample. The sample is inserted as liquid particles, which are followed inside the entire torch, i.e., from the injector inlet up to the ionization and reaching the sampler. The spatial position of the ion clouds inside the torch as well as detailed information on the copper species fluxes at the position of the sampler orifice and the exhausts of the torch are provided. The effect of on- and off-axis injection is studied. We clearly show that the ion clouds of on-axis injected material are located closer to the sampler with less radial diffusion. This guarantees a higher transport efficiency through the sampler cone. Moreover, our model reveals the optimum ranges of applied power and flow rates, which ensure the proper position of ion clouds inside the torch, i.e., close enough to the sampler to increase the fraction that can enter the mass spectrometer and with minimum loss of material toward the exhausts as well as a sufficiently high plasma temperature for efficient ionization. |
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Research Group PLASMANT, Chemistry Department, University of Antwerp , Universiteitsplein 1, 2610 Antwerp, Belgium |
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English |
Wos |
000381654800020 |
Publication Date |
2016-07-26 |
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ISSN |
0003-2700 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.32 |
Times cited |
9 |
Open Access |
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Notes |
The authors gratefully acknowledge financial support from the Fonds voor Wetenschappelijk Onderzoek (FWO), Grant Number 6713. The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI), and the UA. |
Approved |
Most recent IF: 6.32 |
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Call Number |
PLASMANT @ plasmant @ c:irua:135644 |
Serial |
4293 |
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Author |
Huygh, S.; Bogaerts, A.; Neyts, E.C. |
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Title |
How Oxygen Vacancies Activate CO2 Dissociation on TiO2 Anatase (001) |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
120 |
Issue |
120 |
Pages |
21659-21669 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The adsorption, dissociation, and diffusion of CO2 on the anatase (001) surface was studied using DFT by means of the generalized gradient approximation using the Perdew−Burcke−Ernzerhof (PBE)-functional and applying corrections for long-range dispersion interactions. Different stable adsorption configurations were identified for the fully oxidized surface. The most stable adsorption configuration is the monodentated carbonate-like structure. Small energy barriers were identified for the conversion of a physisorbed to a chemisorbed configuration.
CO2 dissociation is found to be unfeasible on the stoichiometric surface. The introduction of oxygen vacancy defects gives rise to new highly stable adsorption configurations with a stronger activation of the C−O bonds. This leads to the possibility of exothermic dissociation of CO2 with barriers up to 22.2 kcal/mol,
corresponding to chemical lifetimes of less than 4 s at 300 K. These reactions cause a CO molecule to be formed, which will easily desorb, and the reduced surface to become oxidized. It is clear that oxygen vacancy defects play a key role in the catalytic activity of an anatase (001) surface. Oxygen vacancies play an important role in the dissociation of CO2 on the anatase (001) surface, and will play a significant role in complex problems, such as the catalytic conversion of CO2 to value-added chemicals. |
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Wos |
000384626800055 |
Publication Date |
2016-09-02 |
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Edition |
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ISSN |
1932-7447 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
49 |
Open Access |
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Notes |
Stijn Huygh is funded as an aspirant of the Research Foundation Flanders (FWO, project number 11C0115N). This work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI), and the UAntwerpen. |
Approved |
Most recent IF: 4.536 |
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Call Number |
PLASMANT @ plasmant @ c:irua:136164 |
Serial |
4291 |
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Author |
Mikhailova, D.; Karakulina, O.M.; Batuk, D.; Hadermann, J.; Abakumov, A.M.; Herklotz, M.; Tsirlin, A.A.; Oswald, S.; Giebeler, L.; Schmidt, M.; Eckert, J.; Knapp, M.; Ehrenberg, H. |
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Title |
Layered-to-Tunnel Structure Transformation and Oxygen Redox Chemistry in LiRhO2upon Li Extraction and Insertion |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Inorganic chemistry |
Abbreviated Journal |
Inorg Chem |
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Volume |
55 |
Issue |
55 |
Pages |
7079-7089 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Layered Li(M,Li)O2 (where M is a transition metal) ordered rock-salt-type structures are used in advanced metal-ion batteries as one of the best hosts for the reversible intercalation of Li ions. Besides the conventional redox reaction involving oxidation/reduction of the M cation upon Li extraction/insertion, creating oxygen-located holes because of the partial oxygen oxidation increases capacity while maintaining the oxidized oxygen species in the lattice through high covalency of the M–O bonding. Typical degradation mechanism of the Li(M,Li)O2 electrodes involves partially irreversible M cation migration toward the Li positions, resulting in gradual capacity/voltage fade. Here, using LiRhO2 as a model system (isostructural and isoelectronic to LiCoO2), for the first time, we demonstrate an intimate coupling between the oxygen redox and M cation migration. A formation of the oxidized oxygen species upon electrochemical Li extraction coincides with transformation of the layered Li1–xRhO2 structure into the γ-MnO2-type rutile–ramsdellite intergrowth LiyRh3O6 structure with rutile-like [1 × 1] channels along with bigger ramsdellite-like [2 × 1] tunnels through massive and concerted Rh migration toward the empty positions in the Li layers. The oxidized oxygen dimers with the O–O distances as short as 2.26 Å are stabilized in this structure via the local Rh–O configuration reminiscent to that in the μ-peroxo-μ-hydroxo Rh complexes. The LiyRh3O6 structure is remarkably stable upon electrochemical cycling illustrating that proper structural implementation of the oxidized oxygen species can open a pathway toward deliberate employment of the anion redox chemistry in high-capacity/high-voltage positive electrodes for metal-ion batteries. Upon chemical or electrochemical oxidation, layered LiRhO2 shows a unique structural transformation that involves both cation migration and oxidation of oxygen resulting in a stable tunnel-like rutile−ramsdellite intergrowth LiyRh3O6 structure. This structure demonstrates excellent performance with the steady and reversible capacity of ∼200 mAh/g. The stability of LiyRh3O6 is rooted in the accommodation of partially oxidized oxygen species through the formation of short O−O distances that are compatible with the connectivity of RhO6 octahedra. |
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Wos |
000380181400035 |
Publication Date |
2016-07-18 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0020-1669 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.857 |
Times cited |
12 |
Open Access |
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Notes |
Bundesministerium fur Bildung und Forschung, 03SF0477B ; Fonds Wetenschappelijk Onderzoek, G040116N ; |
Approved |
Most recent IF: 4.857 |
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Call Number |
EMAT @ emat @ c:irua:140848 |
Serial |
4424 |
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Permanent link to this record |
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Author |
Cassidy, S.J.; Batuk, M.; Batuk, D.; Hadermann, J.; Woodruff, D.N.; Thompson, A.L.; Clarke, S.J. |
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Title |
Complex Microstructure and Magnetism in Polymorphic CaFeSeO |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Inorganic chemistry |
Abbreviated Journal |
Inorg Chem |
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Volume |
55 |
Issue |
55 |
Pages |
10714-10726 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The structural complexity of the antiferromagnetic oxide selenide CaFeSeO is described. The compound contains puckered FeSeO layers composed of FeSe2O2 tetrahedra sharing all their vertexes. Two polymorphs coexist that can be derived from an archetype BaZnSO structure by cooperative tilting of the FeSe2O2 tetrahedra. The polymorphs differ in the relative arrangement of the puckered layers of vertex-linked FeSe2O2 tetrahedra. In a noncentrosymmetric Cmc21 polymorph (a = 3.89684(2) A, b = 13.22054(8) A, c = 5.93625(2) A) the layers are related by the C-centering translation, while in a centrosymmetric Pmcn polymorph, with a similar cell metric (a = 3.89557(6) A, b = 13.2237(6) A, c = 5.9363(3) A), the layers are related by inversion. The compound shows long-range antiferromagnetic order below a Neel temperature of 159(1) K with both polymorphs showing antiferromagnetic coupling via Fe-O-Fe linkages and ferromagnetic coupling via Fe-Se-Fe linkages within the FeSeO layers. The magnetic susceptibility also shows evidence for weak ferromagnetism which is modeled in the refinements of the magnetic structure as arising from an uncompensated spin canting in the noncentrosymmetric polymorph. There is also a spin glass component to the magnetism which likely arises from the disordered regions of the structure evident in the transmission electron microscopy. |
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Address |
Department of Chemistry, Inorganic Chemistry Laboratory, University of Oxford , South Parks Road, Oxford OX1 3QR, United Kingdom |
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English |
Wos |
000385785700085 |
Publication Date |
2016-10-05 |
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Abbreviated Series Title |
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Series Volume |
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Edition |
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ISSN |
0020-1669 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.857 |
Times cited |
6 |
Open Access |
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Notes |
We acknowledge the financial support of the EPSRC (Grants EP/I017844/1 and EP/M020517/1), the Leverhulme Trust (RPG-2014-221), and the Diamond Light Source (studentship support for S. J. Cassidy). We thank the ESTEEM2 network for enabling the electron microscopy investigations and the ISIS facility and the Diamond Light Source Ltd. for the award of beam time. We thank Dr. P. Manuel for assistance on WISH, Dr. R. I. Smith for assistance on GEM and POLARIS, and Dr. C. Murray and Dr. A. Baker for assistance on I11. |
Approved |
Most recent IF: 4.857 |
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Call Number |
EMAT @ emat @ c:irua:136823 |
Serial |
4312 |
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Permanent link to this record |