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Author (up) Salzmann, B.B.V.; Wit, J. de; Li, C.; Arenas-Esteban, D.; Bals, S.; Meijerink, A.; Vanmaekelbergh, D.
  Title Two-Dimensional CdSe-PbSe Heterostructures and PbSe Nanoplatelets: Formation, Atomic Structure, and Optical Properties Type A1 Journal article
  Year 2022 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
  Volume 126 Issue 3 Pages 1513-1522
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
  Abstract
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000744909200001 Publication Date 2022-01-27
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.7 Times cited 12 Open Access OpenAccess
  Notes H. Meeldijk is kindly acknowledged for helping with electron microscopy at Utrecht University. T. Prins is kindly acknowledged for useful discussions. B.B.V.S. and D.V. acknowledge the Dutch NWO for financial support via the TOP-ECHO Grant No. 715.016.002. D.V. acknowledges financial support from the European ERC Council, ERC Advanced Grant 692691 “First Step”. J.W. and A.M. acknowledge financial support from the project CHEMIE.PGT.2019.004 of TKI/ Topsector Chemie, which is partly financed by the Dutch NWO. S.B, C.L., and D.A.E. acknowledge financial support from the European ERC Council, ERC Consolidator Grant realnano No. 815128. This project has received funding from the European Union’s Horizon 2020 research and innovation program under Grant No. 731019 (EUSMI). sygmaSB Approved Most recent IF: 3.7
  Call Number EMAT @ emat @c:irua:185454 Serial 6953
Permanent link to this record
 
 
Author (up) Sanchez-Barriga, J.; Ogorodnikov, I.I.; Kuznetsov, M.V.; Volykhov, A.A.; Matsui, F.; Callaert, C.; Hadermann, J.; Verbitskiy, N.I.; Koch, R.J.; Varykhalov, A.; Rader, O.; Yashina, L.V.
  Title Observation of hidden atomic order at the interface between Fe and topological insulator Bi2Te3 Type A1 Journal article
  Year 2017 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
  Volume 19 Issue 45 Pages 30520-30532
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract <script type='text/javascript'>document.write(unpmarked('To realize spintronic devices based on topological insulators (TIs), well-defined interfaces between magnetic metals and TIs are required. Here, we characterize atomically precisely the interface between the 3d transition metal Fe and the TI Bi2Te3 at different stages of its formation. Using photoelectron diffraction and holography, we show that after deposition of up to 3 monolayers Fe on Bi2Te3 at room temperature, the Fe atoms are ordered at the interface despite the surface disorder revealed by our scanning-tunneling microscopy images. We find that Fe occupies two different sites: a hollow adatom deeply relaxed into the Bi2Te3 quintuple layers and an interstitial atom between the third (Te) and fourth (Bi) atomic layers. For both sites, our core-level photoemission spectra and density-functional theory calculations demonstrate simultaneous chemical bonding of Fe to both Te and Bi atoms. We further show that upon deposition of Fe up to a thickness of 20 nm, the Fe atoms penetrate deeper into the bulk forming a 2-5 nm interface layer containing FeTe. In addition, excessive Bi is pushed down into the bulk of Bi2Te3 leading to the formation of septuple layers of Bi3Te4 within a distance of similar to 25 nm from the interface. Controlling the magnetic properties of the complex interface structures revealed by our work will be of critical importance when optimizing the efficiency of spin injection in TI-based devices.'));
  Address
  Corporate Author Thesis
  Publisher Place of Publication Cambridge Editor
  Language Wos 000416054400023 Publication Date 2017-10-24
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 4.123 Times cited 4 Open Access OpenAccess
  Notes ; The authors acknowledge financial support within the bilateral program “Russian-German Laboratory at BESSY II” and thank Helmholtz Zentrum Berlin for granting access to the beamlines RGBL, UE112-PGM2a and U49-PGM1. The Supercomputing Center of Lomonosov Moscow State University is gratefully acknowledged for granting access to the “Lomonosov” supercomputer. The work was partially supported by DFG priority program SPP 1666, Impuls- und Vernetzungsfonds der Helmholtz-Gemeinschaft (Grant No. HRJRG-408) and Russian Foundation for Basic Research (Grants No. 13-02-91327 and No. 16-29-06410). C. C. acknowledges support from the University of Antwerp through the BOF grant 31445. The authors thank Dr Vera Neudachina, Daria Tsukanova, Dr Elmar Kataev and Dr Maria Batuk for their support during the XPS and TEM experiments. ; Approved Most recent IF: 4.123
  Call Number UA @ lucian @ c:irua:147659 Serial 4888
Permanent link to this record
 
 
Author (up) Sánchez-Iglesias, A.; Claes, N.; Solís, D.M.; Taboada, J.M.; Bals, S.; Liz-Marzán, L.M.; Grzelczak, M.
  Title Reversible Clustering of Gold Nanoparticles under Confinement Type A1 Journal article
  Year 2018 Publication Angewandte Chemie: international edition in English Abbreviated Journal Angew Chem Int Edit
  Volume 57 Issue 57 Pages 3183-3186
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract A limiting factor of solvent-induced nanoparticle self-assembly is the need for constant sample dilution in assembly/disassembly cycles. Changes in the nanoparticle concentration alter the kinetics of the subsequent assembly process, limiting optical signal recovery. Herein, we show that upon confining hydrophobic nanoparticles in permeable silica nanocapsules, the number of nanoparticles participating in cyclic aggregation remains constant despite bulk changes in solution, leading to highly reproducible plasmon band shifts at different solvent compositions.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000426759900031 Publication Date 2018-02-21
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1433-7851 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 11.994 Times cited 53 Open Access OpenAccess
  Notes L.M.L.-M. and M.G. acknowledge funding from the Spanish MINECO (Grant #MAT2013-46101R). N.C. and S.B. acknowledge financial support from European Research Council (ERC Starting Grant #335078-COLOURATOM). D.M.S., and J.M.T, acknowledge funding from the European Regional Development Fund (ERDF) and the Spanish MINECO (Projects TEC2017-85376-C2-1-R, TEC2017-85376-C2-2-R), and from the ERDF and the Galician Regional Government under agreement for funding the Atlantic Research Center for Information and Communication Technologies (AtlantTIC). (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); ECAS_Sara Approved Most recent IF: 11.994
  Call Number EMAT @ emat @c:irua:149558UA @ admin @ c:irua:149558 Serial 4911
Permanent link to this record
 
 
Author (up) Sanchez-Iglesias, A.; Jenkinson, K.; Bals, S.; Liz-Marzan, L.M.
  Title Kinetic regulation of the synthesis of pentatwinned gold nanorods below room temperature Type A1 Journal article
  Year 2021 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C
  Volume 125 Issue 43 Pages 23937-23944
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
  Abstract The synthesis of gold nanorods requires the presence of symmetry-breaking and shape-directing additives, among which bromide ions and quaternary ammonium surfactants have been reported as essential. As a result, hexadecyltrimethylammonium bromide (CTAB) has been selected as the most efficient surfactant to direct anisotropic growth. One of the difficulties arising from this selection is the low solubility of CTAB in water at room temperature, and therefore the seeded growth of gold nanorods is usually performed at 25 degrees C or above, which has restricted so far the analysis of kinetic effects derived from lower temperatures. We report a systematic study of the synthesis of gold nanorods from pentatwinned seeds using hexadecyltrimethylammonium chloride (CTAC) as the principal surfactant and a low concentration of bromide as shape-directing agent. Under these conditions, the synthesis can be performed at temperatures as low as 8 degrees C, and the corresponding kinetic effects can be studied, resulting in temperature-controlled aspect ratio tunability.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000716453300038 Publication Date 2021-10-23
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1932-7447; 1932-7455 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 4.536 Times cited 6 Open Access OpenAccess
  Notes realnano; sygmaSB; This work was supported by the National Science Foundation (NSF) under award NSF CHE-1808502 (P.C. and I.J.). This work made use of the EPIC facility of Northwestern University's NUANCE Center, which has received support from the SHyNE Resource (NSF ECCS-2025633), the IIN, and Northwestern's MRSEC program (NSF DMR-1720139). D.A E. and S.B. acknowledge funding from the European Research Council under the European Union's Horizon 2020 research and innovation program (ERC Consolidator Grants No. 815128 REALNANO and Grant Agreement No. 731019 EUSMI). Approved Most recent IF: 4.536
  Call Number UA @ admin @ c:irua:184104 Serial 6868
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Author (up) Sánchez-Iglesias, A.; Winckelmans, N.; Altantzis, T.; Bals, S.; Grzelczak, M.; Liz-Marzán, L.M.
  Title High-Yield Seeded Growth of Monodisperse Pentatwinned Gold Nanoparticles through Thermally Induced Seed Twinning Type A1 Journal article
  Year 2016 Publication Journal of the American Chemical Society Abbreviated Journal J Am Chem Soc
  Volume 139 Issue 139 Pages 107-110
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract We show here that thermal treatment of small seeds results in extensive twinning and a subsequent drastic yield improvement (>85%) in the formation of pentatwinned nanoparticles, with pre-selected morphology (nanorods, bipyramids and decahedra) and aspect ratio. The “quality” of the seeds thus defines the yield of the obtained nanoparticles, which in the case of nanorods avoids the need for additives such as Ag+ ions. This modified seeded growth method also improves reproducibility, as the seeds can be stored for extended periods of time without compromising the quality of the final nanoparticles. Additionally, minor modification of the seeds with Pd allows their localization within the final particles, which opens new avenues toward mechanistic studies. All together, these results represent a paradigm shift in anisotropic gold nanoparticle synthesis.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000392036900025 Publication Date 2016-12-29
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0002-7863 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 13.858 Times cited 267 Open Access OpenAccess
  Notes Financial support is acknowledged from the European Research Council through ERC Advanced Grant Plasmaquo and the ERC Starting Grant COLOURATOM. T.A. acknowledges financial support from the Research Foundation Flanders (FWO, Belgium) through a postdoctoral grant. (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); ECAS_Sara Approved Most recent IF: 13.858
  Call Number EMAT @ emat @ c:irua:139018UA @ admin @ c:irua:139018 Serial 4339
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Author (up) Sanchis-Gual, R.; Susic, I.; Torres-Cavanillas, R.; Arenas-Esteban, D.; Bals, S.; Mallah, T.; Coronado-Puchau, M.; Coronado, E.
  Title The design of magneto-plasmonic nanostructures formed by magnetic Prussian Blue-type nanocrystals decorated with Au nanoparticles Type A1 Journal article
  Year 2021 Publication Chemical Communications Abbreviated Journal Chem Commun
  Volume 57 Issue 15 Pages 1903-1906
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract We have developed a general protocol for the preparation of hybrid nanostructures formed by nanoparticles (NPs) of molecule-based magnets based on Prussian Blue Analogues (PBAs) decorated with plasmonic Au NPs of different shapes. By adjusting the pH, Au NPs can be attached preferentially along the edges of the PBA or randomly on the surface. The protocol allows tuning the plasmonic properties of the hybrids in the whole visible spectrum.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000620719300011 Publication Date 2021-01-18
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1359-7345 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 6.319 Times cited 5 Open Access OpenAccess
  Notes European Commission, COST Action MOLSPIN CA15128 ERC Advanced Grant Mol-2D 788222 ERC Consolidator Grant REALNANO 815128 Grant Agreement No. 731019 (EUSMI) ; Ministry of Education and Science of the Russian Federation, No. 14.W03.31.0001 ; Ministerio de Ciencia, Innovación y Universidades, Maria de Maeztu CEX2019-000919-M Project MAT2017-89993-R ; Generalitat Valenciana, PROMETEO/2017/066 iDiFEDER/2018/061 ; sygma; Approved Most recent IF: 6.319
  Call Number EMAT @ emat @c:irua:176542 Serial 6702
Permanent link to this record
 
 
Author (up) Saniz, R.; Bekaert, J.; Partoens, B.; Lamoen, D.
  Title Structural and electronic properties of defects at grain boundaries in CuInSe2 Type A1 Journal article
  Year 2017 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
  Volume 19 Issue 19 Pages 14770-14780
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
  Abstract We report on a first-principles study of the structural and electronic properties of a Sigma3 (112) grain boundary model in CuInSe2. The study focuses on a coherent, stoichiometry preserving, cation–Se terminated grain boundary, addressing the properties of the grain boundary as such, as well as the effect

of well known defects in CuInSe2. We show that in spite of its apparent simplicity, such a grain boundary exhibits a very rich phenomenology, providing an explanation for several of the experimentally observed properties of grain boundaries in CuInSe2 thin films. In particular, we show that the combined effect of Cu vacancies and cation antisites can result in the observed Cu depletion with no In enrichment at the grain boundaries. Furthermore, Cu vacancies are unlikely to produce a hole barrier at the grain boundaries, but Na may indeed have such an effect. We find that Na-on-Cu defects will tend to form abundantly at

the grain boundaries, and can provide a mechanism for the carrier depletion and/or type inversion experimentally reported.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000403327200059 Publication Date 2017-05-12
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1463-9076 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 4.123 Times cited 12 Open Access OpenAccess
  Notes We thank B. Schoeters for his assistance running the GBstudio software. We acknowledge the financial support of FWO-Vlaanderen through project G.0150.13. 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 FWO-Vlaanderen and the Flemish Government-department EWI. Approved Most recent IF: 4.123
  Call Number EMAT @ emat @ c:irua:143869 Serial 4577
Permanent link to this record
 
 
Author (up) Saniz, R.; Sarmadian, N.; Partoens, B.; Batuk, M.; Hadermann, J.; Marikutsa, A.; Rumyantseva, M.; Gaskov, A.; Lamoen, D.
  Title First-principles study of CO and OH adsorption on in-doped ZnO surfaces Type A1 Journal article
  Year 2019 Publication The journal of physics and chemistry of solids Abbreviated Journal J Phys Chem Solids
  Volume 132 Issue Pages 172-181
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
  Abstract We present a first-principles computational study of CO and OH adsorption on non-polar ZnO (10¯10) surfaces doped with indium. The calculations were performed using a model ZnO slab. The position of the In dopants was varied from deep bulk-like layers to

the surface layers. It was established that the preferential location of the In atoms is at the surface by examining the dependence of

the defect formation energy as well as the surface energy on In location. The adsorption sites on the surface of ZnO and the energy

of adsorption of CO molecules and OH-species were determined in connection to In doping. It was found that OH has higher

bonding energy to the surface than CO. The presence of In atoms at the surface of ZnO is favorable for CO adsorption, resulting

in an elongation of the C-O bond and in charge transfer to the surface. The effect of CO and OH adsorption on the electronic

and conduction properties of surfaces was assessed. We conclude that In-doped ZnO surfaces should present a higher electronic

response upon adsorption of CO.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000472124700023 Publication Date 2019-04-25
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0022-3697 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.059 Times cited 7 Open Access Not_Open_Access: Available from 26.04.2021
  Notes FWO-Vlaanderen, G0D6515N ; ERA.Net RUS Plus, 096 ; VSC; HPC infrastructure of the University of Antwerp; FWO-Vlaanderen; Flemish Government-department EWI; Approved Most recent IF: 2.059
  Call Number EMAT @ emat @UA @ admin @ c:irua:159656 Serial 5170
Permanent link to this record
 
 
Author (up) Saniz, R.; Xu, Y.; Matsubara, M.; Amini, M.N.; Dixit, H.; Lamoen, D.; Partoens, B.
  Title A simplified approach to the band gap correction of defect formation energies : Al, Ga, and In-doped ZnO Type A1 Journal article
  Year 2013 Publication The journal of physics and chemistry of solids Abbreviated Journal J Phys Chem Solids
  Volume 74 Issue 1 Pages 45-50
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
  Abstract The calculation of defect levels in semiconductors within a density functional theory approach suffers greatly from the band gap problem. We propose a band gap correction scheme that is based on the separation of energy differences in electron addition and relaxation energies. We show that it can predict defect levels with a reasonable accuracy, particularly in the case of defects with conduction band character, and yet is simple and computationally economical. We apply this method to ZnO doped with group III elements (Al, Ga, In). As expected from experiment, the results indicate that Zn substitutional doping is preferred over interstitial doping in Al, Ga, and In-doped ZnO, under both zinc-rich and oxygen-rich conditions. Further, all three dopants act as shallow donors, with the +1 charge state having the most advantageous formation energy. Also, doping effects on the electronic structure of ZnO are sufficiently mild so as to affect little the fundamental band gap and lowest conduction bands dispersion, which secures their n-type transparent conducting behavior. A comparison with the extrapolation method based on LDA+U calculations and with the HeydScuseriaErnzerhof hybrid functional (HSE) shows the reliability of the proposed scheme in predicting the thermodynamic transition levels in shallow donor systems.
  Address
  Corporate Author Thesis
  Publisher Place of Publication New York, N.Y. Editor
  Language Wos 000311062500009 Publication Date 2012-08-10
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0022-3697; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.059 Times cited 36 Open Access
  Notes Fwo; Bof-Nio Approved Most recent IF: 2.059; 2013 IF: 1.594
  Call Number UA @ lucian @ c:irua:101782 Serial 3004
Permanent link to this record
 
 
Author (up) Saqlain, M.A.; Hussain, A.; Siddiq, D.M.; Leenaerts, O.; Leitão, A.A.
  Title DFT Study of Synergistic Catalysis of the Water-Gas-Shift Reaction on Cu-Au Bimetallic Surfaces Type A1 Journal article
  Year 2016 Publication ChemCatChem Abbreviated Journal Chemcatchem
  Volume 8 Issue 8 Pages 1208-1217
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  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.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000373074900026 Publication Date 2016-02-26
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1867-3880 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 4.803 Times cited 8 Open Access
  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
  Call Number c:irua:133236 Serial 4070
Permanent link to this record
 
 
Author (up) Sarikurt, S.; Kocabas, T.; Sevik, C.
  Title High-throughput computational screening of 2D materials for thermoelectrics Type A1 Journal article
  Year 2020 Publication Journal Of Materials Chemistry A Abbreviated Journal J Mater Chem A
  Volume 8 Issue 37 Pages 19674-19683
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
  Abstract High-performance thermoelectric materials are critical in recuperating the thermal losses in various machinery and promising in renewable energy applications. In this respect, the search for novel thermoelectric materials has attracted considerable attention. In particular, low dimensional materials have been proposed as potential candidates due to their unique and controllable thermal and electronic transport properties. The considerable potential of several two-dimensional materials as thermoelectric devices has already been uncovered and many new candidates that merit further research have been suggested. In this regard, we comprehensively investigate the thermoelectric coefficients and electronic fitness function (EFF) of a large family of structurally isotropic and anisotropic two-dimensional layered materials using density functional theory combined with semi-classical Boltzmann transport theory. With this high-throughput screening, we bring to light additional 2D crystals that haven't been previously classified as favorable TE materials. We predict that Pb2Se2, GeS2, As-2, NiS2, Hf2O6, Zr2O6, AsBrS, ISbTe, ISbSe, AsISe, and AsITe are promising isotropic thermoelectric materials due to their considerably high EFF values. In addition to these materials, Hf2Br4, Zr2Br4, Hf2Cl4, Zr2Cl4, Hf2O6, Zr(2)O(6)and Os(2)O(4)exhibit strong anisotropy and possess prominently high EFF values.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000573889000046 Publication Date 2020-08-31
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2050-7488; 2050-7496 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 11.9 Times cited Open Access
  Notes Approved Most recent IF: 11.9; 2020 IF: 8.867
  Call Number UA @ admin @ c:irua:193778 Serial 8039
Permanent link to this record
 
 
Author (up) Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D.; Volety, K.; Huyberechts, G.; Paul, J.
  Title High throughput first-principles calculations of bixbyite oxides for TCO applications Type A1 Journal article
  Year 2014 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
  Volume 16 Issue 33 Pages 17724-17733
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
  Abstract We present a high-throughput computing scheme based on density functional theory (DFT) to generate a class of oxides and screen them with the aim of identifying those that might be electronically appropriate for transparent conducting oxide (TCO) applications. The screening criteria used are a minimum band gap to ensure sufficient transparency, a band edge alignment consistent with easy n- or p-type dopability, and a minimum thermodynamic phase stability to be experimentally synthesizable. Following this scheme we screened 23 binary and 1518 ternary bixbyite oxides in order to identify promising candidates, which can then be a subject of an in-depth study. The results for the known TCOs are in good agreement with the reported data in the literature. We suggest a list of several new potential TCOs, including both n- and p-type compounds.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Cambridge Editor
  Language Wos 000341064800041 Publication Date 2014-07-07
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1463-9076;1463-9084; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 4.123 Times cited 23 Open Access
  Notes ; We gratefully acknowledge financial support from the IWT-Vlaanderen through the ISIMADE project (IWT-n 080023), the FWO-Vlaanderen through project G.0150.13 and a GOA fund from 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 and the Flemish Government (EWI Department). ; Approved Most recent IF: 4.123; 2014 IF: 4.493
  Call Number UA @ lucian @ c:irua:118263 Serial 1469
Permanent link to this record
 
 
Author (up) Sathiya, M.; Thomas, J.; Batuk, D.; Pimenta, V.; Gopalan, R.; Tarascon, J.-M.
  Title Dual stabilization and sacrificial effect of Na2CO3 for increasing capacities of Na-Ion cells based on P2-NaxMO2 electrodes Type A1 Journal article
  Year 2017 Publication Chemistry of materials Abbreviated Journal Chem Mater
  Volume 29 Issue 14 Pages 5948-5956
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract Sodium ion battery technology is gradually advancing and can be viewed as a viable alternative to lithium ion batteries in niche applications. One of the promising positive electrode candidates is P2 type layered sodium transition metal oxide, which offers attractive sodium ion conductivity. However, the reversible capacity of P2 phases is limited by the inability to directly synthesize stoichiometric compounds with a sodium to transition metal ratio equal to 1. To alleviate this issue, we report herein the in situ synthesis of P2-NaxO2 (x <= 0.7, M = transition metal ions)-Na2CO3 composites. We find that sodium carbonate acts as a sacrificial salt, providing Na+ ion to increase the reversible capacity of the P2 phase in sodium ion full cells, and also as a useful additive that stabilizes the formation of P2 over competing P3 phases. We offer a new phase diagram for tuning the synthesis of the P2 phase under various experimental conditions and demonstrate, by in situ XRD analysis, the role of Na2CO3 as a sodium reservoir in full sodium ion cells. These results provide insights into the practical use of P2 layered materials and can be extended to a variety of other layered phases.
  Address
  Corporate Author Thesis
  Publisher American Chemical Society Place of Publication Washington, D.C Editor
  Language Wos 000406573200026 Publication Date 2017-07-03
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0897-4756 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 9.466 Times cited 26 Open Access Not_Open_Access
  Notes ; M.S., J.T., and R.G. acknowledge the financial support received from the Department of Science and Technology (DST-SERC), Government of India under the funding from the TRC Grant Agreement No. AI/1/65/ARCI/2014. The authors are thankful to Dr. Sundararajan, Chairman, TRC and Dr. G. Padmanabham, Director, ARCI for helpful discussions. Initial microscopy analysis by Dr. M. B. Sahana, Dr. Prabu, and Mr. Ravi Gautham of ARCI are greatly acknowledged. The elemental analysis by Dr. Domitille Giaume, IRCP – ENSCP, Chimie Paris Tech, Paris is greatly acknowledged. ; Approved Most recent IF: 9.466
  Call Number UA @ lucian @ c:irua:145759 Serial 4740
Permanent link to this record
 
 
Author (up) Savina, A.A.; Morozov, V.A.; Buzlukov, A.L.; Arapova, I.Y.; Stefanovich, S.Y.; Baklanova, Y.V.; Denisova, T.A.; Medvedeva, N.I.; Bardet, M.; Hadermann, J.; Lazoryak, B.I.; Khaikina, E.G.
  Title New solid electrolyte Na9Al(MoO4)6 : structure and Na+ ion conductivity Type A1 Journal article
  Year 2017 Publication Chemistry of materials Abbreviated Journal Chem Mater
  Volume 29 Issue 20 Pages 8901-8913
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract <script type='text/javascript'>document.write(unpmarked('Solid electrolytes are important materials with a wide range of technological applications. This work reports the crystal structure and electrical properties of a new solid electrolyte Na9Al(MoO4)(6). The monoclinic Na9Al(MoO4)(6) consists of isolated polyhedral, [Al(MoO4)(6)](9-) clusters composed of a central AlO6 octahedron sharing vertices with six MoO4 tetrahedra to form a three-dimensional framework. The AlO6 octahedron also shares edges with one NalO(6) octahedron and two Na2O(6) octahedra. Na3-Na5 atoms are located in the framework cavities. The structure is related to that of sodium ion conductor II-Na3Fe2(AsO4)(3). High-temperature conductivity measurements revealed that the conductivity (sigma) of Na9Al(MoO4)(6) at 803 K equals 1.63 X 10(-2) S cm(-1). The temperature behavior of the Na-23 and Al-27 nuclear magnetic resonance spectra and the spin-lattice relaxation rates of the Na-23 nuclei indicate the presence of fast Na+ ion diffusion in the studied compound. At T\u003C490 K, diffusion occurs by means of Na+ ion jumps exclusively through the sublattice of Na3-Na5 positions, whereas Na1 and Na2 become involved in the diffusion processes (through chemical exchange with the Na3-Na5 sublattice) only at higher temperatures.'));
  Address
  Corporate Author Thesis
  Publisher American Chemical Society Place of Publication Washington, D.C Editor
  Language Wos 000413884900037 Publication Date 2017-09-26
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0897-4756 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 9.466 Times cited 13 Open Access OpenAccess
  Notes ; The research was performed within the state assignment of FASO of Russia (Themes 01201463330, A16-116122810214-9, and 0339-2016-0007), supported in part by the Russian Foundation for Basic Research (Projects 16-03-00510, 16-03-00164, and 17-03-00333). ; Approved Most recent IF: 9.466
  Call Number UA @ lucian @ c:irua:147432 Serial 4886
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Author (up) Savina, A.A.; Saiutina, V.V.; Morozov, A.V.; Boev, A.O.; Aksyonov, D.A.; Dejoie, C.; Batuk, M.; Bals, S.; Hadermann, J.; Abakumov, A.M.
  Title Chemistry, local molybdenum clustering, and electrochemistry in the Li2+xMo1-xO3 solid solutions Type A1 Journal article
  Year 2022 Publication Inorganic chemistry Abbreviated Journal Inorg Chem
  Volume 61 Issue 14 Pages 5637-5652
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract A broad range of cationic nonstoichiometry has been demonstratedfor the Li-rich layered rock-salt-type oxide Li2MoO3, which has generally been considered as a phase with a well-defined chemical composition. Li2+xMo1-xO3(-0.037 <= x <= 0.124) solid solutions were synthesized via hydrogen reduction ofLi2MoO4in the temperature range of 650-1100 degrees C, withxdecreasing with theincrease of the reduction temperature. The solid solutions adopt a monoclinicallydistorted O3-type layered average structure and demonstrate a robust localordering of the Li cations and Mo3triangular clusters within the mixed Li/Mocationic layers. The local structure was scrutinized in detail by electron diffractionand aberration-corrected scanning transmission electron microcopy (STEM),resulting in an ordering model comprising a uniform distribution of the Mo3clusters compatible with local electroneutrality and chemical composition. The geometry of the triangular clusters with their oxygenenvironment (Mo3O13groups) has been directly visualized using differential phase contrast STEM imaging. The established localstructure was used as input for density functional theory (DFT)-based calculations; they support the proposed atomic arrangementand provide a plausible explanation for the staircase galvanostatic charge profiles upon electrochemical Li+extraction fromLi2+xMo1-xO3in Li cells. According to DFT, all electrochemical capacity in Li2+xMo1-xO3solely originates from the cationic Moredox process, which proceeds via oxidation of the Mo3triangular clusters into bent Mo3chains where the electronic capacity of the clusters depends on the initial chemical composition and Mo oxidation state defining the width of the first charge low-voltageplateau. Further oxidation at the high-voltage plateau proceeds through decomposition of the Mo3chains into Mo2dimers and further into individual Mo6+cations
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000789034200023 Publication Date 2022-04-01
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0020-1669 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 4.6 Times cited 3 Open Access Not_Open_Access
  Notes The authors acknowledge Russian Science Foundation (grant 20-43-01012) and Research Foundation Flanders (FWO Vlaanderen, project number G0F1320N) for financial support. The authors are grateful to AICF of Skoltech for providing access to electron microscopy equipment. The authors are grateful to Prof. G. Van Tendeloo for discussing the results. Approved Most recent IF: 4.6
  Call Number UA @ admin @ c:irua:188631 Serial 7079
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Author (up) Schoeters, B.; Neyts, E.C.; Khalilov, U.; Pourtois, G.; Partoens, B.
  Title Stability of Si epoxide defects in Si nanowires : a mixed reactive force field/DFT study Type A1 Journal article
  Year 2013 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
  Volume 15 Issue 36 Pages 15091-15097
  Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract Modeling the oxidation process of silicon nanowires through reactive force field based molecular dynamics simulations suggests that the formation of Si epoxide defects occurs both at the Si/SiOx interface and at the nanowire surface, whereas for flat surfaces, this defect is experimentally observed to occur only at the interface as a result of stress. In this paper, we argue that the increasing curvature stabilizes the defect at the nanowire surface, as suggested by our density functional theory calculations. The latter can have important consequences for the opto-electronic properties of thin silicon nanowires, since the epoxide induces an electronic state within the band gap. Removing the epoxide defect by hydrogenation is expected to be possible but becomes increasingly difficult with a reduction of the diameter of the nanowires.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Cambridge Editor
  Language Wos 000323520600029 Publication Date 2013-07-16
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1463-9076;1463-9084; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 4.123 Times cited 3 Open Access
  Notes ; BS gratefully acknowledges financial support of the IWT, Institute for the Promotion of Innovation by Science and Technology in Flanders, via the SBO project “SilaSol”. This work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish government and the Universiteit Antwerpen. ; Approved Most recent IF: 4.123; 2013 IF: 4.198
  Call Number UA @ lucian @ c:irua:110793 Serial 3130
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Author (up) Schram, J.; Parrilla, M.; Sleegers, N.; Samyn, N.; Bijvoets, S.M.; Heerschop, M.W.J.; van Nuijs, A.L.N.; De Wael, K.
  Title Identifying Electrochemical Fingerprints of Ketamine with Voltammetry and Liquid Chromatography–Mass Spectrometry for Its Detection in Seized Samples Type A1 Journal article
  Year 2020 Publication Analytical Chemistry Abbreviated Journal Anal Chem
  Volume 92 Issue 19 Pages 13485-13492
  Keywords A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Toxicological Centre
  Abstract Herein, a straightforward electrochemical approach for the determination of ketamine in street samples and seizures is presented by employing screen-printed electrodes (SPE). Square wave voltammetry (SWV) is used to study the electrochemical behavior of the illicit drug, thus profiling the different oxidation states of the substance at different pHs. Besides, the oxidation pathway of ketamine on SPE is investigated for the first time with liquid chromatography–high-resolution mass spectrometry. Under the optimized conditions, the calibration curve of ketamine at buffer solution (pH 12) exhibits a sensitivity of 8.2 μA μM–1, a linear relationship between 50 and 2500 μM with excellent reproducibility (RSD = 2.2%, at 500 μM, n = 7), and a limit of detection (LOD) of 11.7 μM. Subsequently, binary mixtures of ketamine with adulterants and illicit drugs are analyzed with SWV to investigate the electrochemical fingerprint. Moreover, the profile overlapping between different substances is addressed by the introduction of an electrode pretreatment and the integration of a tailor-made script for data treatment. Finally, the approach is tested on street samples from forensic seizures. Overall, this system allows for the on-site identification of ketamine by law enforcement agents in an easy-to-use and rapid manner on cargos and seizures, thereby disrupting the distribution channel and avoiding the illicit drug reaching the end-user.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000580426800091 Publication Date 2020-10-06
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0003-2700 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 7.4 Times cited Open Access
  Notes Universiteit Antwerpen; H2020 Societal Challenges, 833787 ; Fonds Wetenschappelijk Onderzoek, 1S3765817N 1SB8120N ; Approved Most recent IF: 7.4; 2020 IF: 6.32
  Call Number AXES @ axes @c:irua:170523 Serial 6435
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Author (up) Schuddinck, W.; Van Tendeloo, G.; Barnabé, A.; Hervieu, M.; Raveau, B.
  Title Structural determination of the charge ordering process in Nd0.5Ca0.5Mn1-xCrxO3 manganites Type A1 Journal article
  Year 1999 Publication Journal of solid state chemistry Abbreviated Journal J Solid State Chem
  Volume 148 Issue Pages 333-341
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract
  Address
  Corporate Author Thesis
  Publisher Place of Publication London Editor
  Language Wos 000084324100021 Publication Date 2002-09-18
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0022-4596; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.299 Times cited 12 Open Access
  Notes Approved Most recent IF: 2.299; 1999 IF: 1.547
  Call Number UA @ lucian @ c:irua:29723 Serial 3231
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Author (up) Schutyser, W.; Van den Bosch, S.; Dijkmans, J.; Turner, S.; Meledina, M.; Van Tendeloo, G.; Debecker, D.P.; Sels, B.F.
  Title Selective nickel-catalyzed conversion of model and lignin-derived phenolic compounds to cyclohexanone-based polymer building blocks Type A1 Journal article
  Year 2015 Publication Chemsuschem Abbreviated Journal Chemsuschem
  Volume 8 Issue 8 Pages 1805-1818
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract Valorization of lignin is essential for the economics of future lignocellulosic biorefineries. Lignin is converted into novel polymer building blocks through four steps: catalytic hydroprocessing of softwood to form 4-alkylguaiacols, their conversion into 4-alkylcyclohexanols, followed by dehydrogenation to form cyclohexanones, and Baeyer-Villiger oxidation to give caprolactones. The formation of alkylated cyclohexanols is one of the most difficult steps in the series. A liquid-phase process in the presence of nickel on CeO2 or ZrO2 catalysts is demonstrated herein to give the highest cyclohexanol yields. The catalytic reaction with 4-alkylguaiacols follows two parallel pathways with comparable rates: 1) ring hydrogenation with the formation of the corresponding alkylated 2-methoxycyclohexanol, and 2) demethoxylation to form 4-alkylphenol. Although subsequent phenol to cyclohexanol conversion is fast, the rate is limited for the removal of the methoxy group from 2-methoxycyclohexanol. Overall, this last reaction is the rate-limiting step and requires a sufficient temperature (> 250 degrees C) to overcome the energy barrier. Substrate reactivity (with respect to the type of alkyl chain) and details of the catalyst properties (nickel loading and nickel particle size) on the reaction rates are reported in detail for the Ni/CeO2 catalyst. The best Ni/CeO2 catalyst reaches 4-alkylcyclohexanol yields over 80 %, is even able to convert real softwood-derived guaiacol mixtures and can be reused in subsequent experiments. A proof of principle of the projected cascade conversion of lignocellulose feedstock entirely into caprolactone is demonstrated by using Cu/ZrO2 for the dehydrogenation step to produce the resultant cyclohexanones (approximate to 80%) and tin-containing beta zeolite to form 4-alkyl-e-caprolactones in high yields, according to a Baeyer-Villiger-type oxidation with H2O2.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Weinheim Editor
  Language Wos 000355220300020 Publication Date 2015-04-16
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1864-5631; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 7.226 Times cited 71 Open Access
  Notes Fwo Approved Most recent IF: 7.226; 2015 IF: 7.657
  Call Number c:irua:126406 Serial 2967
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Author (up) Scipioni, R.; Matsubara, M.; Ruiz, E.; Massobrio, C.; Boero, M.
  Title Thermal behavior of Si-doped fullerenes vs their structural stability at T = 0 K : a density functional study Type A1 Journal article
  Year 2011 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett
  Volume 510 Issue 1/3 Pages 14-17
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract We establish the topological conditions underlying the thermal stability of C30Si30 clusters. Two topologies have been considered: a segregated one, where Si and C atoms lie on neighboring and yet, separated parts of the cage, and a non-segregated one, where the number of SiC bonds is maximized. The segregated network is energetically favored against the non-segregated one, both structures being fully relaxed at T = 0 K. Conversely, the non-segregated structure is the only one stable at finite temperatures, regardless of the nature of the local states (d or p) included in the KleynmanBylander construction.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Amsterdam Editor
  Language Wos 000291478400002 Publication Date 2011-05-20
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0009-2614; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 1.815 Times cited 14 Open Access
  Notes Approved Most recent IF: 1.815; 2011 IF: 2.337
  Call Number UA @ lucian @ c:irua:90453 Serial 3625
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Author (up) Segura, P.C.; De Meur, Q.; Alloul, A.; Tanghe, A.; Onderwater, R.; Vlaeminck, S.E.; Vande Wouwer, A.; Wattiez, R.; Dewasme, L.; Leroy, B.
  Title Preferential photoassimilation of volatile fatty acids by purple non-sulfur bacteria : experimental kinetics and dynamic modelling Type A1 Journal article
  Year 2022 Publication Biochemical engineering journal Abbreviated Journal Biochem Eng J
  Volume 186 Issue Pages 108547-10
  Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
  Abstract Purple non-sulfur bacteria (PNSB) are known for their metabolic versatility and thrive as anoxygenic photoheterotrophs. In environmental engineering and resource recovery, cells would grow on mixtures of volatile fatty acids (VFA) generated by anaerobic fermentation of waste streams. In this study, we aim to better understand the behavior of Rhodospirillum rubrum, a model PNSB species, grown using multiple VFA as carbon sources. We highlighted that assimilation of individual VFA follows a sequential pattern. Based on observations in other PNSB, this seems to be specific to isocitrate lyase-lacking organisms. We hypothesized that the inhibition phenomenon could be due to the regulation of the metabolic fluxes in the substrate cycle between acetoacetyl-CoA and crotonyl-CoA. Developed macroscopic dynamic models showed a good predictive capability for substrate competition for every VFA mixture containing acetate, propionate, and/or butyrate. These novel insights provide valuable input for better design and operation of PNSB-based waste treatment solutions.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000891992900005 Publication Date 2022-07-21
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1369-703x; 1873-295x ISBN Additional Links UA library record; WoS full record
  Impact Factor 3.9 Times cited Open Access OpenAccess
  Notes Approved Most recent IF: 3.9
  Call Number UA @ admin @ c:irua:192741 Serial 7332
Permanent link to this record
 
 
Author (up) Sena, R.P.; Hadermann, J.; Chin, C.-M.; Hunter, E.C.; Battle, P.D.
  Title Structural chemistry and magnetic properties of the perovskite SrLa2Ni2TeO9 Type A1 Journal article
  Year 2016 Publication Journal of solid state chemistry Abbreviated Journal J Solid State Chem
  Volume 243 Issue 243 Pages 304-311
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract A polycrystalline sample of SrLa2Ni2TeO9 has been synthesized using a standard ceramic method and characterized by neutron diffraction, magnetometry and electron microscopy. The compound adopts a monoclinic, perovskite-like structure with space group P2(1)/n in and unit cell parameters a=5.6008(1), b = 5.5872(1), c=7.9018(2) angstrom, p=90.021(6)degrees at room temperature. The two crystallographically-distinct B sites are occupied by Ni2+ and Te6+ in ratios of 83:17 and 50:50. Both ac and dc magnetometry suggest that the compound is a spin glass below 35 K but the neutron diffraction data show that some regions of the sample are antiferromagnetic. Electron microscopy revealed twinning on a nanoscale and local variations in composition. These defects are thought to be responsible for the presence of two distinct types of antiferromagnetic ordering. (C) 2016 The Authors. Published by Elsevier Inc.
  Address
  Corporate Author Thesis
  Publisher Place of Publication London Editor
  Language Wos 000384874100041 Publication Date 2016-09-09
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0022-4596 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.299 Times cited 6 Open Access
  Notes Approved Most recent IF: 2.299
  Call Number UA @ lucian @ c:irua:137232 Serial 4403
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Author (up) 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.
  Title Gold Nanostar-Coated Polystyrene Beads as Multifunctional Nanoprobes for SERS Bioimaging Type A1 Journal article
  Year 2016 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
  Volume 120 Issue 120 Pages 20860-20868
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
  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.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000384034600045 Publication Date 2016-05-22
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 4.536 Times cited 64 Open Access OpenAccess
  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
  Call Number c:irua:133952 Serial 4082
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Author (up) Serrano-Sevillano, J.; Reynaud, M.; Saracibar, A.; Altantzis, T.; Bals, S.; van Tendeloo, G.; Casas-Cabanas, M.
  Title Enhanced electrochemical performance of Li-rich cathode materials through microstructural control Type A1 Journal article
  Year 2018 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
  Volume 20 Issue 20 Pages 23112-23122
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract The microstructural complexity of Li-rich cathode materials has so far hampered understanding the critical link between size, morphology and structural defects with both capacity and voltage fadings that this family of materials exhibits. Li2MnO3 is used here as a model material to extract reliable structure–property

relationships that can be further exploited for the development of high-performing and long-lasting Li-rich oxides. A series of samples with microstructural variability have been prepared and thoroughly characterized using the FAULTS software, which allows quantification of planar defects and extraction of

average crystallite sizes. Together with transmission electron microscopy (TEM) and density functional theory (DFT) results, the successful application of FAULTS analysis to Li2MnO3 has allowed rationalizing the synthesis conditions and identifying the individual impact of concurrent microstructural features on

both voltage and capacity fadings, a necessary step for the development of high-capacity Li-ion cathode materials with enhanced cycle life.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000445220500071 Publication Date 2018-08-24
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1463-9076 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 4.123 Times cited 36 Open Access OpenAccess
  Notes This work was supported by the Spanish Ministerio de la Economı´a y de la Competitividad through the project IONSTORE (MINECO ref. ENE2016-81020-R). The research leading to these results has received funding from the European Union Seventh Framework Programme under Grant Agreement 312483 – ESTEEM2 (Integrated Infrastructure Initiative-I3). JSS and AS are grateful for computing time provided by the Spanish i2Basque Centers. MR acknowledges the Spanish State for its financial support through her post-doctoral grant Juan de la Cierva – Formacio´n (MINECO ref. FJCI-2014-19990) and her international mobility grant Jose´ Castillejos (MECD ref. CAS15/00354). S. B. acknowledges funding from the European Research Council (ERC starting grant #335078 Colouratom) and T. A. a postdoctoral grant from the Research Foundation Flanders (FWO). (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); ecas_sara Approved Most recent IF: 4.123
  Call Number EMAT @ emat @c:irua:154782UA @ admin @ c:irua:154782 Serial 5062
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Author (up) Sevik, C.; Çakir, D.; Gulseren, O.; Peeters, F.M.
  Title Peculiar piezoelectric properties of soft two-dimensional materials Type A1 Journal article
  Year 2016 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
  Volume 120 Issue 120 Pages 13948-13953
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
  Abstract Group II-VI semiconductor honeycomb monolayers have a noncentrosymmetric crystal structure and therefore are expected to be important for nano piezoelectric device applications. This motivated us to perform first principles calculations based on density functional theory to unveil the piezoelectric properties (i.e., piezoelectric stress (e(11)) and piezoelectric strain (d(11)) coefficients) of these monolayer materials with chemical formula MX (where M = Be, Mg, Ca, Sr, Ba, Zr, Cd and X = S, Se, Te). We found that these two-dimensional materials have peculiar piezoelectric properties with d(11) coefficients 1 order of magnitude larger than those of commercially utilized bulk materials. A clear trend in their piezoelectric properties emerges, which
  Address
  Corporate Author Thesis
  Publisher Place of Publication Washington, D.C. Editor
  Language Wos 000379457000010 Publication Date 2016-06-09
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1932-7447; 1932-7455 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 4.536 Times cited 39 Open Access
  Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl), the Methusalem foundation of the Flemish government and the Bilateral program FWO-TUBITAK between Flanders and Turkey. We acknowledge the support from the Scientific and Technological Research Council of Turkey (TUBITAK-115F024). 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 (Cal-cUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. C.S. acknowledges the support from the Scientific and Technological Research Council of Turkey (TUBITAK-113F333) and the support from Anadolu University (BAP-1407F335, -1505F200), and the Turkish Academy of Sciences (TUBA-GEBIP). ; Approved Most recent IF: 4.536
  Call Number UA @ lucian @ c:irua:134948 Serial 4222
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Author (up) Shariat, M.; Shokri, B.; Neyts, E.C.
  Title On the low-temperature growth mechanism of single walled carbon nanotubes in plasma enhanced chemical vapor deposition Type A1 Journal article
  Year 2013 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett
  Volume 590 Issue Pages 131-135
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract Despite significant progress in single walled carbon nanotube (SWCNT) production by plasma enhanced chemical vapor deposition (PECVD), the growth mechanism in this method is not clearly understood. We employ reactive molecular dynamics simulations to investigate how plasma-based deposition allows growth at low temperature. We first investigate the SWCNT growth mechanism at low and high temperatures under conditions similar to thermal CVD and PECVD. We then show how ion bombardment during the nucleation stage increases the carbon solubility in the catalyst at low temperature. Finally, we demonstrate how moderate energy ions sputter amorphous carbon allowing for SWCNT growth at 500 K. (C) 2013 Elsevier B. V. All rights reserved.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Amsterdam Editor
  Language Wos 000327721000024 Publication Date 2013-10-27
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0009-2614; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 1.815 Times cited 14 Open Access
  Notes Approved Most recent IF: 1.815; 2013 IF: 1.991
  Call Number UA @ lucian @ c:irua:112775 Serial 2439
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Author (up) Sheath, B.C.; Xu, X.; Manuel, P.; Hadermann, J.; Batuk, M.; O'Sullivan, J.; Bonilla, R.S.; Clarke, S.J.
  Title Structures and magnetic ordering in layered Cr oxide arsenides Sr₂CrO₂Cr₂OAs₂ and Sr₂CrO₃CrAs Type A1 Journal article
  Year 2022 Publication Inorganic chemistry Abbreviated Journal Inorg Chem
  Volume 61 Issue 31 Pages 10-12385
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract Two novel chromium oxide arsenide materials have been synthesized, Sr2CrO2Cr2OAs2 (i.e., Sr2Cr3As2O3) and Sr2CrO3CrAs (i.e., Sr2Cr2AsO3), both of which contain chromium ions in two distinct layers. Sr2CrO2Cr2OAs2 was targeted following electron microscopy measurements on a related phase. It crystallizes in the space group P4/mmm and accommodates distorted CrO4As2 octahedra containing Cr2+ and distorted CrO(2)As(4 )octahedra containing Cr3+. In contrast, Sr2CrO3CrAs incorporates Cr3+ in CrO5 square-pyramidal coordination in [Sr2CrO3](+) layers and Cr2+ ions in CrAs(4 )tetrahedra in [CrAs](-) layers and crystallizes in the space group P4/nmm. Powder neutron diffraction data reveal antiferromagnetic ordering in both compounds. In Sr2CrO3CrAs the Cr2+ moments in the [CrAs](-) layers exhibit long-range ordering, while the Cr3+ moments in the [Sr2CrO3](+) layers only exhibit short-range ordering. However, in Sr2CrO2Cr2OAs2, both the Cr(2+ )moments in the CrO4As2 environments and the Cr3+ moments in the CrO2As4 polyhedra are long-range-ordered below 530(10) K. Above this temperature, only the Cr3+ moments are ordered with a Neel temperature slightly in excess of 600 K. A subtle structural change is evident in Sr2CrO2Cr2OAs2 below the magnetic ordering transitions.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000841943600001 Publication Date 2022-07-27
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0020-1669 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 4.6 Times cited Open Access OpenAccess
  Notes Approved Most recent IF: 4.6
  Call Number UA @ admin @ c:irua:190007 Serial 7215
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Author (up) Shenderova, O.; Koscheev, A.; Zaripov, N.; Petrov, I.; Skryabin, Y.; Detkov, P.; Turner, S.; Van Tendeloo, G.
  Title Surface chemistry and properties of ozone-purified detonation nanodiamonds Type A1 Journal article
  Year 2011 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
  Volume 115 Issue 20 Pages 9827-9837
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract Nanodiamond from ozone purification (NDO) demonstrates very distinctive properties within the class of detonation nanodiamonds, namely very high acidity and high colloidal stability in a broad pH range. To understand the origin of these unusual properties of NDO, the nature of the surface functional groups formed during detonation soot oxidation by ozone needs to be revealed. In this work, thermal desorption mass spectrometry (TDMS) and IR spectroscopy were used for the identification of surface groups and it was concluded that carboxylic anhydride groups prevail on the NDO surface. On the basis of the temperature profiles of the desorbed volatile products and their mass balance, it is hypothesized that decomposition of carboxylic anhydride groups from NDO during heating proceeds by two different mechanisms. Other distinctive features of NDO in comparison with air-treated nanodiamond are also reported.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Washington, D.C. Editor
  Language Wos 000290652200001 Publication Date 2011-04-28
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1932-7447;1932-7455; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 4.536 Times cited 105 Open Access
  Notes Esteem 026019; Fwo Approved Most recent IF: 4.536; 2011 IF: 4.805
  Call Number UA @ lucian @ c:irua:89556 Serial 3394
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Author (up) Shenderova, O.A.; Vlasov, I.I.; Turner, S.; Van Tendeloo, G.; Orlinskii, S.B.; Shiryaev, A.A.; Khomich, A.A.; Sulyanov, S.N.; Jelezko, F.; Wrachtrup, J.
  Title Nitrogen control in nanodiamond produced by detonation shock-wave-assisted synthesis Type A1 Journal article
  Year 2011 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
  Volume 115 Issue 29 Pages 14014-14024
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract Development of efficient production methods of nanodiamond (ND) particles containing substitutional nitrogen and nitrogen-vacancy (NV) complexes remains an important goal in the nanodiamond community. ND synthesized from explosives is generally not among the preferred candidates for imaging applications owing to lack of optically active particles containing NV centers. In this paper, we have systematically studied representative classes of NDs produced by detonation shock wave conversion of different carbon precursor materials, namely, graphite and a graphite/hexogen mixture into ND, as well as ND produced from different combinations of explosives using different cooling methods (wet or dry cooling). We demonstrate that (i) the N content in nanodiamond particles can be controlled through a correct selection of the carbon precursor material (addition of graphite, explosives composition); (ii) particles larger than approximately 20 nm may contain in situ produced optically active NV centers, and (iii) in ND produced from explosives, NV centers are detected only in ND produced by wet synthesis. ND synthesized from a mixture of graphite/explosive contains the largest amount of NV centers formed during synthesis and thus deserves special attention.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Washington, D.C. Editor
  Language Wos 000292892500009 Publication Date 2011-06-08
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1932-7447;1932-7455; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 4.536 Times cited 54 Open Access
  Notes Esteem 026019; Fwo Approved Most recent IF: 4.536; 2011 IF: 4.805
  Call Number UA @ lucian @ c:irua:91259 Serial 2342
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Author (up) Shetty, S.; Sinha, S.K.; Ahmad, R.; Singh, A.K.; Van Tendeloo, G.; Ravishankar, N.
  Title Existence of Ti2+States on the Surface of Heavily Reduced SrTiO3Nanocubes Type A1 Journal article
  Year 2017 Publication Chemistry of materials Abbreviated Journal Chem Mater
  Volume Issue Pages acs.chemmater.7b04113
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract Using advanced electron microscopy, we demonstrate the presence of Ti2+ on the 001 surfaces of heavily reduced strontium titanate nanocubes. While high-angle annular dark field images show a clear difference between the surfaces of the unreduced and reduced samples, electron energy loss spectroscopy detects the presence of Ti2+ on the surface of the reduced cubes. Conventional reduction only leads to the formation of Ti3+ and involves the use of high temperatures. In our case, reduction is achieved at relatively lower temperatures in the solid state using sodium borohydride as the reducing agent. Our findings provide insights into the optical properties of the samples and provide a convenient method to produce highly reduced surfaces that could demonstrate a range of exotic physical phenomena
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000418206600005 Publication Date 2017-11-17
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0897-4756 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 9.466 Times cited 8 Open Access OpenAccess
  Notes We thank Advanced Facility for Microscopy and Microanalysis (AFMM), IISc, Bangalore for providing the TEM facility. We also thank MNCF, CeNSE, IISc for providing the XPS and FT-IR facilities. We acknowledge the help from Prof. Anshu Pandey for providing the PL facility and Mr. Ashutosh Gupta for the help with measurements. SS and NR thank DST for providing the financial support. RA and AKS acknowledge Super Computing Education and Research Center (SERC) and Materials Research Center (MRC), at IISc for providing required computational facilities. RA acknowledges the financial support from INSPIRE fellowship, AORC.Science and Engineering Research Board; Federaal Wetenschapsbeleid; Department of Science and Technology, Ministry of Science and Technology; Approved Most recent IF: 9.466
  Call Number UA @ lucian @c:irua:147191 Serial 4767
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