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Author Dzhurakhalov, A.A.; Atanasov, I.; Hou, M.
Title Calculation of binary and ternary metallic immiscible clusters with icosahedral structures Type A1 Journal article
Year 2008 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume Issue Pages 115415
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Recently, core-shell Ag-Co, Ag-Cu, and “onionlike” Cu-Co equilibrium configurations were predicted in the case of isolated face centered cubic (fcc) bimetallic clusters, and three shell onionlike configurations were predicted in the case of ternary metallic clusters with spherical and truncated octahedral morphologies. In the present paper, immiscible binary CuCo and ternary AgCuCo clusters with icosahedral structures are studied as functions of their size and composition. Clusters studied are formed by 13, 55, 147, 309, and 561 atoms corresponding to the five smallest possible closed shell icosahedral structures. An embedded atom model potential is used to describe their cohesion. Equilibrium configurations are investigated by means of Metropolis Monte Carlo free energy minimization in the (NPT) canonical ensemble. Most simulations are achieved at 10 and 300 K. The effect of temperature on segregation ordering is systematically investigated. Selected cases are used to identify the effect of size and composition on melting. In contrast with fcc clusters, homogeneous onionlike configurations of binary clusters are not predicted. When it is allowed by the composition, a complete outer shell is formed by Cu in binary Cu-Co clusters and by Ag in ternary Ag-Cu-Co clusters. Depending on temperature, Co may precipitate into decahedral groups under the Cu vertices of the icosahedra in binary clusters, while the Co-Cu configuration in ternary clusters drastically depends on the Ag coating. Despite the multicomponent character of the clusters and the immiscibility of the species forming them, for most compositions and sizes, equilibrium structures remain close to perfectly icosahedral at 10 K as well as at 300 K.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000254542800167 Publication Date 2008-03-11
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121; 1550-235x ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 11 Open Access
Notes Approved Most recent IF: 3.836; 2008 IF: 3.322
Call Number UA @ lucian @ c:irua:104033 Serial (up) 4517
Permanent link to this record
 
 
Author Mueller, G.; Stahnke, F.; Bleiner, D.
Title Fast steel-cleanness characterization by means of laser-assisted plasma spectrometric methods Type A1 Journal article
Year 2006 Publication Talanta : the international journal of pure and applied analytical chemistry T2 – 34th Colloquium Spectroscopicum Internationale, SEP 04-09, 2005, Univ Antwerp, Antwerp, BELGIUM Abbreviated Journal Talanta
Volume Issue Pages
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Laser-assisted plasma spectrometry is a palette of analytical techniques (L-OES, LA-ICP-MS) capable of fast spatially-resolved elemental analysis in the micrometer range. For fast estimation of the occurrence in steel samples of non-metallic inclusions, which degrade the material's technical properties, simultaneous OES detection and sequential ICP-MS detection were compared. Histograms were obtained for the intensity distribution of the acquired signals (laser pulse statistics). The skewness coefficient of the histograms for Al (indicator of non-metallic inclusions) was found to be clearly dependent on the fraction of non-metallic inclusions in the case of scanning L-OES. For LA-ICP-MS less clear dependence was observed, which was influenced by the acquisition characteristics. In fact, less measurement throughput limited for LA-ICP-MS the counting statistics to an extent that overrides the benefit of higher detection power as compared to L-OES. (c) 2006 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Pergamon Place of Publication Oxford Editor
Language Wos 000242871900015 Publication Date 2006-07-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0039-9140; 1873-3573 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.162 Times cited 12 Open Access
Notes Approved Most recent IF: 4.162; 2006 IF: 2.810
Call Number UA @ lucian @ c:irua:103122 Serial (up) 4518
Permanent link to this record
 
 
Author Bleiner, D.; Macri, M.; Gasser, P.; Sautter, V.; Maras, A.
Title FIB, TEM and LA-ICPMS investigations on melt inclusions in Martian meteorites – Analytical capabilities and geochemical insights Type A1 Journal article
Year 2006 Publication Talanta : the international journal of pure and applied analytical chemistry Abbreviated Journal Talanta
Volume Issue Pages
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In order to obtain full information coverage on melt inclusions in Martian meteorites (subgroup nakhlites) complementary micro-analytical techniques were used, i.e. focused ion beam, transmission electron microscopy and laser ablation. Using focused ion beam several lamellae for transmission electron microscopy were prepared and secondary electron images of cross-sections could be acquired. Laser ablation-inductively coupled plasma mass spectrometry analyses were performed on selected inclusions to obtain mass-oriented bulk composition of inclusions at depth. The differences in composition between melt inclusions in olivine and augite crystals would suggest a xenocrystic origin for olivine. Furthermore, electron diffraction patterns clearly indicated that the SiO2-rich phase in inclusions from augite in meteorites from Northwest Africa site is re-crystallized, whereas it is still vitreous in the inclusions from Nakhla sampling site. Therefore, different post-entrapment evolutions were active for the two nakhlite meteorite sets, the Nakhla and the NWA817 set. Melt inclusions in Nakhla olivine presented alteration veins, which were presumably produced before their landing on Earth. If this is the case, this would indicate a alteration stage already on Mars with all the consequence in terms of climate history. Melt inclusions in Nakhla augite resulted unaffected by any alteration or modification following the entrapment, and therefore represent the best candidate to indicate the pristine magma composition. (c) 2005 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Pergamon Place of Publication Oxford Editor
Language Wos 000235509900028 Publication Date 2005-09-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0039-9140; 1873-3573 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.162 Times cited 9 Open Access
Notes Approved Most recent IF: 4.162; 2006 IF: 2.810
Call Number UA @ lucian @ c:irua:95092 Serial (up) 4519
Permanent link to this record
 
 
Author Mees, M.J.; Pourtois, G.; Rosciano, F.; Put, B.; Vereecken, P.M.; Stesmans, A.
Title First-principles material modeling of solid-state electrolytes with the spinel structure Type A1 Journal article
Year 2014 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume Issue Pages
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Ionic diffusion through the novel (AlxMg1-2xLix)Al2O4 spinel electrolyte is investigated using first-principles calculations, combined with the Kinetic Monte Carlo algorithm. We observe that the ionic diffusion increases with the lithium content x. Furthermore, the structural parameters, formation enthalpies and electronic structures of (AlxMg1-2xLix)Al2O4 are calculated for various stoichiometries. The overall results indicate the (AlxMg1-2xLix)Al2O4 stoichiometries x = 0.2...0.3 as most promising. The (AlxMg1-2xLix)Al2O4 electrolyte is a potential candidate for the all-spinel solid-state battery stack, with the material epitaxially grown between well-known spinel electrodes, such as LiyMn2O4 and Li4+3yTi5O12 (y = 0...1). Due to their identical crystal structure, a good electrolyte-electrode interface is expected.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000332395700048 Publication Date 2014-02-07
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 8 Open Access
Notes Approved Most recent IF: 4.123; 2014 IF: 4.493
Call Number UA @ lucian @ c:irua:128893 Serial (up) 4520
Permanent link to this record
 
 
Author Armelao, L.; Bertagnolli, H.; Bleiner, D.; Groenewolt, M.; Gross, S.; Krishnan, V.; Sada, C.; Schubert, U.; Tondello, E.; Zattin, A.
Title Highly dispersed mixed zirconia and hafnia nanoparticles in a silica matrix: First example of a ZrO2-HfO2-SiO2 ternary oxide system Type A1 Journal article
Year 2007 Publication Advanced functional materials Abbreviated Journal Adv Funct Mater
Volume Issue Pages
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract ZrO2 and HfO2 nanoparticles are homogeneously dispersed in SiO2 matrices (supported film and bulk powders) by copolymerization of two oxozirconium and oxohafnium clusters (M4O(2)(OMc)(12), M= Zr, Hf; OMc = OC(O)-C(CH3)=CH2) with (methacryloxypropyl)trimethoxysilane (MAPTMS, (CH2=C(CH3)C(O)O)-(CH2)(3)Si(OCH3)(3)). After calcination (at a temperature >= 800 degrees C), a silica matrix with homogeneously distributed MO2 nanocrystallites is obtained. This route yields a spatially homogeneous dispersion of the metal precursors inside the silica matrix, which is maintained during calcination. The composition of the films and the powders is studied before and after calcination by using Fourier transform infrared (FTIR) analysis, X-ray photoelectron spectroscopy (XPS), secondary ion mass spectrometry (SIMS), and laser ablation inductively coupled plasma mass spectrometry (LA-ICPMS). The local environment of the metal atoms in one of the calcined samples is investigated by using X-ray Absorption Fine Structure (XAFS) spectroscopy. Through X-ray diffraction (XRD) the crystallization of Hf and Zr oxides is seen at temperatures higher than those expected for the pure oxides, and transmission electron microscopy (TEM) shows the presence of well-distributed and isolated crystalline oxide nanoparticles (540 nm).
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000248062100011 Publication Date 2007-05-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1616-301x ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 12.124 Times cited 34 Open Access
Notes Approved Most recent IF: 12.124; 2007 IF: 7.496
Call Number UA @ lucian @ c:irua:95083 Serial (up) 4521
Permanent link to this record
 
 
Author Adams, F.; Gijbels, R.; Van Grieken, R.; Dachang, Z.
Title Inorganic mass spectrometry Type MA3 Book as author
Year 1993 Publication Abbreviated Journal
Volume Issue Pages 391 p.
Keywords MA3 Book as author; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract
Address
Corporate Author Thesis
Publisher Fudan University Press Place of Publication Shanghai Editor
Language Wos Publication Date
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:34086 Serial (up) 4522
Permanent link to this record
 
 
Author Adams, F.; Gijbels, R.; Van Grieken, R.
Title Inorganic mass spectrometry Type ME3 Book as editor
Year 1988 Publication Abbreviated Journal
Volume Issue Pages 404 p.
Keywords ME3 Book as editor; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract
Address
Corporate Author Thesis
Publisher Wiley Place of Publication Chichester Editor
Language Wos Publication Date
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:117469 Serial (up) 4523
Permanent link to this record
 
 
Author Bleiner, D.; Altorfer, H.
Title A novel gas inlet system for improved aerosol entrainment in laser ablation inductively coupled plasma mass spectrometry Type A1 Journal article
Year 2005 Publication Journal of analytical atomic spectrometry Abbreviated Journal J Anal Atom Spectrom
Volume Issue Pages
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In order to minimize the dead volume in large cells for laser ablation inductively coupled plasma mass spectrometry, and improve the aerosol entrainment characteristics, the gas inlet nozzle has been set in rotation. This allowed a wider volume to be swept than with the traditional static inlet nozzle approach. Therefore, sensitivity combined with site-to-site repeatability was improved by a factor of two, together with minimization of aerosol loss within the cell and signal dispersion.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000231246900013 Publication Date 2005-07-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0267-9477 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.379 Times cited 21 Open Access
Notes Approved Most recent IF: 3.379; 2005 IF: 3.640
Call Number UA @ lucian @ c:irua:99309 Serial (up) 4524
Permanent link to this record
 
 
Author Bleiner, D.; Belloni, F.; Doria, D.; Lorusso, A.; Nassisi, V.
Title Overcoming pulse mixing and signal tailing in laser ablation inductively coupled plasma mass spectrometry depth profiling Type A1 Journal article
Year 2005 Publication Journal of analytical atomic spectrometry Abbreviated Journal J Anal Atom Spectrom
Volume Issue Pages
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The laser ablation-induced plasma was used as a composition-con trolled source for ion implantation in Si crystals. Then, laser ablation in combination with inductively coupled plasma mass spectrometry was used for the elemental depth profiling of the implanted samples. Monte Carlo simulations permitted us to conclude that a depth resolution of tens of nm would be necessary to define the shape of the implantation profiles, as is obtained using XPS and RBS, whereas a hundred nm depth resolution is sufficient to determine the total implanted dose. The detection power of LA-ICP-MS would routinely allow rapid analytical control on the trace level implanted dose. Nevertheless, this technique is limited in terms of depth profiling resolution due to pulse mixing and signal tailing induced during the aerosol transport. Raw signal processing procedures were developed for the minimization of shapeline dispersion, deconvolution of pulse mixing and more appropriate assessment of the implanted profiles. Shapeline dispersion could be corrected for by determining the signal waning constant and implementing this information for a non-affine alibi transformation of the LA-ICP-MS signal traces. Pulse mixing deconvolution was attained with an algorithm that considered accumulated signal intensity due to pulse-on-pulse stacking, i.e., the latest pulse on top of all antecedent individual pulses' exponential tails proportionally.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000233958900018 Publication Date 2005-10-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0267-9477 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.379 Times cited 26 Open Access
Notes Approved Most recent IF: 3.379; 2005 IF: 3.640
Call Number UA @ lucian @ c:irua:99278 Serial (up) 4525
Permanent link to this record
 
 
Author Bogaerts, A.; Snoeckx, R.; Berthelot, A.; Heijkers, S.; Wang, W.; Sun, S.; Van Laer, K.; Ramakers, M.; Michielsen, I.; Uytdenhouwen, Y.; Meynen, V.; Cool, P.
Title Plasma based co2 conversion: a combined modeling and experimental study Type P1 Proceeding
Year 2016 Publication Hakone Xv: International Symposium On High Pressure Low Temperature Plasma Chemistry: With Joint Cost Td1208 Workshop: Non-equilibrium Plasmas With Liquids For Water And Surface Treatment Abbreviated Journal
Volume Issue Pages
Keywords P1 Proceeding; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In recent years there is increased interest in plasma-based CO2 conversion. Several plasma setups are being investigated for this purpose, but the most commonly used ones are a dielectric barrier discharge (DBD), a microwave (MW) plasma and a gliding arc (GA) reactor. In this proceedings paper, we will show results from our experiments in a (packed bed) DBD reactor and in a vortex-flow GA reactor, as well as from our model calculations for the detailed plasma chemistry in a DBD, MW and GA, for pure CO2 as well as mixtures of CO2 with N-2, CH4 and H2O.
Address
Corporate Author Thesis
Publisher Masarykova univ Place of Publication Brno Editor
Language Wos Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 978-80-210-8318-9 ISBN Additional Links UA library record; WoS full record
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:141553 Serial (up) 4526
Permanent link to this record
 
 
Author Bergwerf, I.; de Vocht, N.; Tambuyzer, B.; Verschueren, J.; Reekmans, K.; Daans, J.; Ibrahimi, A.; Van Tendeloo, V.; Chatterjee, S.; Goossens, H.; Jorens, P.G.; Baekelandt, V.; Ysebaert, D.; Van Marck, E.; Berneman, Z.N.; Van Der Linden, A.; Ponsaerts, P.
Title Reporter gene-expressing bone marrow-derived stromal cells are immune-tolerated following implantation in the central nervous system of syngeneic immunocompetent mice Type A1 Journal article
Year 2009 Publication BMC biotechnology Abbreviated Journal Bmc Biotechnol
Volume Issue Pages
Keywords A1 Journal article; Antwerp Surgical Training, Anatomy and Research Centre (ASTARC); Laboratory Experimental Medicine and Pediatrics (LEMP); Bio-Imaging lab; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Background Cell transplantation is likely to become an important therapeutic tool for the treatment of various traumatic and ischemic injuries to the central nervous system (CNS). However, in many pre-clinical cell therapy studies, reporter gene-assisted imaging of cellular implants in the CNS and potential reporter gene and/or cell-based immunogenicity, still remain challenging research topics. Results In this study, we performed cell implantation experiments in the CNS of immunocompetent mice using autologous (syngeneic) luciferase-expressing bone marrow-derived stromal cells (BMSC-Luc) cultured from ROSA26-L-S-L-Luciferase transgenic mice, and BMSC-Luc genetically modified using a lentivirus encoding the enhanced green fluorescence protein (eGFP) and the puromycin resistance gene (Pac) (BMSC-Luc/eGFP/Pac). Both reporter gene-modified BMSC populations displayed high engraftment capacity in the CNS of immunocompetent mice, despite potential immunogenicity of introduced reporter proteins, as demonstrated by real-time bioluminescence imaging (BLI) and histological analysis at different time-points post-implantation. In contrast, both BMSC-Luc and BMSC-Luc/eGFP/Pac did not survive upon intramuscular cell implantation, as demonstrated by real-time BLI at different time-points post-implantation. In addition, ELISPOT analysis demonstrated the induction of IFN-ã-producing CD8+ T-cells upon intramuscular cell implantation, but not upon intracerebral cell implantation, indicating that BMSC-Luc and BMSC-Luc/eGFP/Pac are immune-tolerated in the CNS. However, in our experimental transplantation model, results also indicated that reporter gene-specific immune-reactive T-cell responses were not the main contributors to the immunological rejection of BMSC-Luc or BMSC-Luc/eGFP/Pac upon intramuscular cell implantation. Conclusion We here demonstrate that reporter gene-modified BMSC derived from ROSA26-L-S-L-Luciferase transgenic mice are immune-tolerated upon implantation in the CNS of syngeneic immunocompetent mice, providing a research model for studying survival and localisation of autologous BMSC implants in the CNS by real-time BLI and/or histological analysis in the absence of immunosuppressive therapy.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000262698500001 Publication Date 2009-01-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1472-6750 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.415 Times cited 33 Open Access
Notes Approved Most recent IF: 2.415; 2009 IF: 2.723
Call Number UA @ lucian @ c:irua:72911 Serial (up) 4527
Permanent link to this record
 
 
Author Dabaghmanesh, S.; Saniz, R.; Neyts, E.; Partoens, B.
Title Sulfur-alloyed Cr2O3: a new p-type transparent conducting oxide host Type A1 Journal article
Year 2017 Publication RSC advances Abbreviated Journal Rsc Adv
Volume 7 Issue 7 Pages 4453-4459
Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Doped Cr2O3 has been shown to be a p-type transparent conducting oxide (TCO). Its conductivity, however, is low. As for most p-type TCOs, the main problem is the high effective hole mass due to flat valence bands. We use first-principles methods to investigate whether one can increase the valence band dispersion (i.e. reduce the hole mass) by anion alloying with sulfur, while keeping the band gap large enough for transparency. The alloying concentrations considered are given by Cr(4)SxO(6-x), with x = 1-5. To be able to describe the electronic properties of these materials accurately, we first study Cr2O3, examining critically the accuracy of different density functionals and methods, including PBE, PBE+U, HSE06, as well as perturbative approaches within the GW approximation. Our results demonstrate that Cr4S2O4 has an optical band gap of 3.08 eV and an effective hole mass of 1.8 m(e). This suggests Cr4S2O4 as a new p-type TCO host candidate.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000393751300030 Publication Date 2017-01-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2046-2069 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.108 Times cited 9 Open Access OpenAccess
Notes ; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; Approved Most recent IF: 3.108
Call Number UA @ lucian @ c:irua:141543 Serial (up) 4528
Permanent link to this record
 
 
Author Houssa, M.; van den Broek, B.; Scalise, E.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A.
Title Theoretical study of silicene and germanene Type P1 Proceeding
Year 2013 Publication Graphene, Ge/iii-v, And Emerging Materials For Post Cmos Applications 5 Abbreviated Journal
Volume Issue Pages
Keywords P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The structural and electronic properties of silicene and germanene on metallic and non-metallic substrates are investigated theoretically, using first-principles simulations. We first study the interaction of silicene with Ag(111) surfaces, focusing on the (4x4) silicene/Ag structure. Due to symmetry breaking in the silicene layer (nonequivalent number of top and bottom Si atoms), silicene is predicted to be semiconducting, with a computed energy gap of about 0.3 eV. However, the charge transfer occurring at the silicene/Ag(111) interface leads to an overall metallic system. We next investigate the interaction of silicene and germanene with hexagonal non-metallic substrates, namely ZnS and ZnSe. On reconstructed (semiconducting) (0001) ZnS or ZnSe surfaces, silicene and germanene are found to be semiconducting. Remarkably, the nature (indirect or direct) and magnitude of their energy band gap can be controlled by an out-of-plane electric field.
Address
Corporate Author Thesis
Publisher Electrochemical soc inc Place of Publication Pennington Editor
Language Wos 000354468000006 Publication Date 2013-05-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 978-1-60768-374-2; 978-1-62332-023-2 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 6 Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:134451 Serial (up) 4529
Permanent link to this record
 
 
Author van den Broek, B.; Houssa, M.; Scalise, E.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A.
Title Two-dimensional hexagonal tin : ab initio geometry, stability, electronic structure and functionalization Type A1 Journal article
Year 2014 Publication 2D materials Abbreviated Journal 2D Mater
Volume 1 Issue Pages 021004
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We study the structural, mechanical and electronic properties of the two-dimensional (2D) allotrope of tin: tinene/stanene using first-principles calculation within density functional theory, implemented in a set of computer codes. Continuing the trend of the group-IV 2D materials graphene, silicene and germanene; tinene is predicted to have a honeycomb lattice with lattice parameter of a(0) = 4.62 angstrom and a buckling of d(0) = 0.92 angstrom. The electronic dispersion shows a Dirac cone with zero gap at the Fermi energy and a Fermi velocity of v(F) = 0.97 x 10(6) m s(-1); including spin-orbit coupling yields a bandgap of 0.10 eV. The monolayer is thermally stable up to 700 K, as indicated by first-principles molecular dynamics, and has a phonon dispersion without imaginary frequencies. We explore applied electric field and applied strain as functionalization mechanisms. Combining these two mechanisms allows for an induced bandgap up to 0.21 eV, whilst retaining the linear dispersion, albeit with degraded electronic transport parameters.
Address
Corporate Author Thesis
Publisher IOP Publishing Place of Publication Bristol Editor
Language Wos 000353650400004 Publication Date 2014-08-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2053-1583 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.937 Times cited 58 Open Access
Notes Approved Most recent IF: 6.937; 2014 IF: NA
Call Number UA @ lucian @ c:irua:134432 Serial (up) 4530
Permanent link to this record
 
 
Author Khalilov, U.; Bogaerts, A.; Neyts, E.C.
Title Atomic-scale mechanisms of plasma-assisted elimination of nascent base-grown carbon nanotubes Type A1 Journal article
Year 2017 Publication Carbon Abbreviated Journal Carbon
Volume 118 Issue 118 Pages 452-457
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Selective etching allows for obtaining carbon nanotubes with a specific chirality. While plasma-assisted etching has already been used to separate metallic tubes from their semiconducting counterparts, little is known about the nanoscale mechanisms of the etching process. We combine (reactive) molecular dynamics (MD) and force-bias Monte Carlo (tfMC) simulations to study H-etching of CNTs. In particular, during the hydrogenation and subsequent etching of both the carbon cap and the tube, they sequentially transform to different carbon nanostructures, including carbon nanosheet, nanowall, and polyyne chains, before they are completely removed from the surface of a substrate-bound Ni-nanocluster.We also found that onset of the etching process is different in the cases of the cap and the tube, although the overall etching scenario is similar in both cases. The entire hydrogenation/etching process for both cases is analysed in detail, comparing with available theoretical and experimental evidences.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000401120800053 Publication Date 2017-03-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0008-6223 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.337 Times cited 2 Open Access OpenAccess
Notes U. K. gratefully acknowledges financial support from the Research Foundation – Flanders (FWO), Belgium (Grant No. 12M1315N). The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. The authors also thank Prof. A. C. T. van Duin for sharing the ReaxFF code. Approved Most recent IF: 6.337
Call Number PLASMANT @ plasmant @ c:irua:141915 Serial (up) 4531
Permanent link to this record
 
 
Author Martens, J.A.; Bogaerts, A.; De Kimpe, N.; Jacobs, P.A.; Marin, G.B.; Rabaey, K.; Saeys, M.; Verhelst, S.
Title The Chemical Route to a Carbon Dioxide Neutral World Type A1 Journal article
Year 2017 Publication Chemsuschem Abbreviated Journal Chemsuschem
Volume 10 Issue 10 Pages 1039-1055
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Excessive CO2 emissions in the atmosphere from anthropogenic activity can be divided into point sources and diffuse sources. The capture of CO2 from flue gases of large industrial installations and its conversion into fuels and chemicals with fast catalytic processes seems technically possible. Some emerging technologies are already being demonstrated on an industrial scale. Others are still being tested on a laboratory or pilot scale. These emerging chemical technologies can be implemented in a time window ranging from 5 to 20 years. The massive amounts of energy needed for capturing processes and the conversion of CO2 should come from low-carbon energy sources, such as tidal, geothermal, and nuclear energy, but also, mainly, from the sun. Synthetic methane gas that can be formed from CO2 and hydrogen gas is an attractive renewable energy carrier with an existing distribution system. Methanol offers advantages as a liquid fuel and is also a building block for the chemical industry. CO2 emissions from diffuse sources is a difficult problem to solve, particularly for CO2 emissions from road, water, and air transport, but steady progress in the development of technology for capturing CO2 from air is being made. It is impossible to ban carbon from the entire energy

supply of mankind with the current technological knowledge, but a transition to a mixed carbon–hydrogen economy can reduce net CO2 emissions and ultimately lead to a CO2-neutral world.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000398182800002 Publication Date 2017-02-24
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 75 Open Access OpenAccess
Notes This paper is written by members of the Royal Flemish Academy of Belgium for Science and the Arts (KVAB) and external experts. KVAB is acknowledged for supporting the writing and publishing of this viewpoint. Valuable suggestions made by colleagues Jan Kretzschmar, Stan Ulens, and Luc Sterckx are highly appreciated. Special thanks go to Mr. Bert Seghers and Mrs. N. Boelens of KVAB for practical assistance. Mr. Tim Lacoere is acknowledged for graphic design and layout of the figures, and Steven Heylen and Elke Verheyen are acknowledged for data collection and editorial assistance. Approved Most recent IF: 7.226
Call Number PLASMANT @ plasmant @ c:irua:141916 Serial (up) 4532
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Author Khalilov, U.; Bogaerts, A.; Hussain, S.; Kovacevic, E.; Brault, P.; Boulmer-Leborgne, C.; Neyts, E.C.
Title Nanoscale mechanisms of CNT growth and etching in plasma environment Type A1 Journal article
Year 2017 Publication Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys
Volume 50 Issue 50 Pages 184001
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Plasma-enhanced chemical deposition (PECVD) of carbon nanotubes has already been shown to allow chirality control to some extent. In PECVD, however, etching may occur simultaneously with the growth, and the occurrence of intermediate processes further significantly complicates the growth process.

We here employ a computational approach with experimental support to study the plasma-based formation of Ni nanoclusters, Ni-catalyzed CNT growth and subsequent etching processes, in order to understand the underpinning nanoscale mechanisms. We find that hydrogen is the dominant factor in both the re-structuring of a Ni film and the subsequent appearance of Ni nanoclusters, as well as in the CNT nucleation and etching processes. The obtained results are compared with available theoretical and experimental studies and provide a deeper understanding of the occurring nanoscale mechanisms in plasma-assisted CNT nucleation and growth.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000398300900001 Publication Date 2017-04-03
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-3727 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.588 Times cited 6 Open Access OpenAccess
Notes UK gratefully acknowledges financial support from the Research Foundation – Flanders (FWO), Belgium (Grant No. 12M1315N). The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. The authors also thank Prof A C T van Duin for sharing the ReaxFF code. Approved Most recent IF: 2.588
Call Number PLASMANT @ plasmant @ c:irua:141918 Serial (up) 4533
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Author Mulkers, J.; Van Waeyenberge, B.; Milošević, M.V.
Title Effects of spatially engineered Dzyaloshinskii-Moriya interaction in ferromagnetic films Type A1 Journal article
Year 2017 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 95 Issue 95 Pages 144401
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The Dzyaloshinskii-Moriya interaction (DMI) is a chiral interaction that favors formation of domain walls. Recent experiments and ab initio calculations show that there are multiple ways to modify the strength of the interfacially induced DMI in thin ferromagnetic films with perpendicular magnetic anisotropy. In this paper we reveal theoretically the effects of spatially varied DMI on the magnetic state in thin films. In such heterochiral 2D structures we report several emergent phenomena, ranging from the equilibrium spin canting at the interface between regions with different DMI, over particularly strong confinement of domain walls and skyrmions within high-DMI tracks, to advanced applications such as domain tailoring nearly at will, design of magnonic waveguides, and much improved skyrmion racetrack memory.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000399382100003 Publication Date 2017-04-03
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 60 Open Access
Notes Fonds Wetenschappelijk Onderzoek, G098917N ; Approved Most recent IF: 3.836
Call Number CMT @ cmt @ c:irua:141917 Serial (up) 4534
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Author Trenchev, G.; Kolev, S.; Kiss’ovski, Z.
Title Modeling a Langmuir probe in atmospheric pressure plasma at different EEDFs Type A1 Journal article
Year 2017 Publication Plasma sources science and technology Abbreviated Journal Plasma Sources Sci T
Volume 26 Issue 26 Pages 055013
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In this study, we present a computational model of a cylindrical electric probe in atmospheric pressure argon plasma. The plasma properties are varied in terms of density and electron temperature. Furthermore, results for plasmas with Maxwellian and non-Maxwellian electron energy distribution functions are also obtained and compared. The model is based on the fluid description of plasma within the COMSOL software package. The results for the ion saturation current are compared and show good agreement with existing analytical Langmuir probe theories. A strong dependence between the ion saturation current and electron transport properties was observed, and attributed to the effects of ambipolar diffusion.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000398327900002 Publication Date 2017-04-03
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1361-6595 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.302 Times cited 4 Open Access OpenAccess
Notes Approved Most recent IF: 3.302
Call Number PLASMANT @ plasmant @ c:irua:141914 Serial (up) 4535
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Author Lepot, K.; Addad, A.; Knoll, A.H.; Wang, J.; Troadec, D.; Béché, A.; Javaux, E.J.
Title Iron minerals within specific microfossil morphospecies of the 1.88 Ga Gunflint Formation Type A1 Journal article
Year 2017 Publication Nature communications Abbreviated Journal Nat Commun
Volume 8 Issue 8 Pages 14890
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Problematic microfossils dominate the palaeontological record between the Great Oxidation Event 2.4 billion years ago (Ga) and the last Palaeoproterozoic iron formations, deposited 500–600 million years later. These fossils are often associated with iron-rich sedimentary rocks, but their affinities, metabolism, and, hence, their contributions to Earth surface oxidation and Fe deposition remain unknown. Here we show that specific microfossil populations of the 1.88 Ga Gunflint Iron Formation contain Fe-silicate and Fe-carbonate nanocrystal concentrations in cell interiors. Fe minerals are absent in/on all organically preserved cell walls. These features are consistent with in vivo intracellular Fe biomineralization, with subsequent in situ recrystallization, but contrast with known patterns of post-mortem Fe mineralization. The Gunflint populations that display relatively large cells (thick-walled spheres, filament-forming rods) and intra-microfossil Fe minerals are consistent with oxygenic photosynthesizers but not with other Fe-mineralizing microorganisms studied so far. Fe biomineralization may have protected oxygenic photosynthesizers against Fe2+ toxicity during the Palaeoproterozoic.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000397129900001 Publication Date 2017-03-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2041-1723 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 12.124 Times cited 20 Open Access OpenAccess
Notes We thank J.-P. Cullus (thin sections), G. Spronck and C. Henrist (TEM), M. Cabié and C. Dominici (FIB), S. Bernard and C. Karunakaran (STXM), F. Bourdelle and G. Ji (EELS), P. Recourt (SEM). This study was co-funded by FRFC Grant no. 2.4558.09F (E.J.J.), CNRS-INSU (K.L.), FNRS (K.L.), ERC StG ELiTE Grant no. 308074 (E.J.J.), BELSPO IAP PLANET TOPERS (E.J.J.), NASA Astrobiology Institute (A.H.K.), Conseil Régional du Nord-Pas de Calais+European Regional Development Fund+CNRS-INSU (TEM in Lille), FP7-ESMI no. 262348 (TEM at EMAT Antwerp) and ANR-15-CE31-0003-01 (M6fossils, K.L.). We thank Noah Planavsky and two anonymous reviewers for thorough reviews that helped improve the paper. Approved Most recent IF: 12.124
Call Number EMAT @ emat @ c:irua:141919 Serial (up) 4536
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Author Verlackt, C.C.W.; Van Boxem, W.; Dewaele, D.; Lemière, F.; Sobott, F.; Benedikt, J.; Neyts, E.C.; Bogaerts, A.
Title Mechanisms of Peptide Oxidation by Hydroxyl Radicals: Insight at the Molecular Scale Type A1 Journal article
Year 2017 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 121 Issue 121 Pages 5787-5799
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Molecular dynamics (MD) simulations were performed to provide atomic scale insight in the initial interaction between hydroxyl radicals (OH) and peptide systems in solution. These OH radicals are representative reactive oxygen species produced by cold atmospheric plasmas. The use of plasma for biomedical applications is gaining increasing interest, but the fundamental mechanisms behind the plasma modifications still remain largely elusive. This study helps to gain more insight in the underlying mechanisms of plasma medicine but is also more generally applicable to peptide oxidation, of interest for other applications. Combining both reactive and nonreactive MD simulations, we are able to elucidate the reactivity of the amino acids inside the peptide systems and their effect on their structure up to 1 μs. Additionally, experiments were performed, treating the simulated peptides with a plasma jet. The computational results presented here correlate well with the obtained experimental data and highlight the importance of the chemical environment for the reactivity of the individual amino acids, so that specific amino acids are attacked in higher numbers than expected. Furthermore, the long time scale simulations suggest that a single oxidation has an effect on the 3D conformation due to an increase in hydrophilicity and intra- and intermolecular interactions.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000396969900037 Publication Date 2017-03-16
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 5 Open Access OpenAccess
Notes Fonds Wetenschappelijk Onderzoek, G012413N ; Approved Most recent IF: 4.536
Call Number PLASMANT @ plasmant @ c:irua:142202 Serial (up) 4537
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Author Willhammar, T.; Sentosun, K.; Mourdikoudis, S.; Goris, B.; Kurttepeli, M.; Bercx, M.; Lamoen, D.; Partoens, B.; Pastoriza-Santos, I.; Pérez-Juste, J.; Liz-Marzán, L.M.; Bals, S.; Van Tendeloo, G.
Title Structure and vacancy distribution in copper telluride nanoparticles influence plasmonic activity in the near-infrared Type A1 Journal article
Year 2017 Publication Nature communications Abbreviated Journal Nat Commun
Volume 8 Issue 8 Pages 14925
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract Copper chalcogenides find applications in different domains including photonics, photothermal therapy and photovoltaics. CuTe nanocrystals have been proposed as an alternative to noble metal particles for plasmonics. Although it is known that deviations from stoichiometry are a prerequisite for plasmonic activity in the near-infrared, an accurate description of the material and its (optical) properties is hindered by an insufficient understanding of the atomic structure and the influence of defects, especially for materials in their nanocrystalline form. We demonstrate that the structure of Cu1.5±xTe nanocrystals canbe determined using electron diffraction tomography. Real-space high-resolution electron tomography directly reveals the three-dimensional distribution of vacancies in the structure. Through first-principles density functional theory, we furthermore demonstrate that the influence of these vacancies on the optical properties of the nanocrystals is determined. Since our methodology is applicable to a variety of crystalline nanostructured materials, it is expected to provide unique insights concerning structure–property correlations.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000397799700001 Publication Date 2017-03-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2041-1723 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 12.124 Times cited 37 Open Access OpenAccess
Notes The work was financially supported by the European Research Council through an ERC Starting Grant (#335078-COLOURATOMS). T.W. acknowledges the Swedish Research Council for an international postdoc grant. We acknowledge financial support of FWO-Vlaanderen through project G.0216.14N, G.0369.15N and a postdoctoral research grant to B.G. 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-Vlaanderen and the Flemish Government–Department EWI. The work was further supported by the Spanish MINECO (MAT2013-45168-R). S.M. thanks the Action ooSupporting Postdoctoral Researchers44 of the Operational Program ‘Education and Lifelong Learning’ (Action’s Beneficiary: General Secretariat for Research and Technology of Greece), which was co-financed by the European Social Fund (ESF) and the Greek State. (ROMEO:green; preprint:; postprint:can ; pdfversion:can); ECAS_Sara Approved Most recent IF: 12.124
Call Number EMAT @ emat @ c:irua:142203UA @ admin @ c:irua:142203 Serial (up) 4538
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Author Stefan Löffler; Matthieu Bugnet; Nicolas Gauquelin; Sorin Lazar; Elias Assmann; Karsten Held; Gianluigi A. Botton; Peter Schattschneider
Title Real-space mapping of electronic orbitals Type A1 Journal article
Year 2017 Publication Ultramicroscopy Abbreviated Journal Ultramicroscopy
Volume 177 Issue 177 Pages 26-29
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Electronic states are responsible for most material properties, including chemical bonds, electrical and thermal conductivity, as well as optical and magnetic properties. Experimentally, however, they remain mostly elusive. Here, we report the real-space mapping of selected transitions between p and d states on the Ångström scale in bulk rutile (TiO2) using electron energy-loss spectrometry (EELS), revealing information on individual bonds between atoms. On the one hand, this enables the experimental verification of theoretical predictions about electronic states. On the other hand, it paves the way for directly investigating electronic states under conditions that are at the limit of the current capabilities of numerical simulations such as, e.g., the electronic states at defects, interfaces, and quantum dots.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000401219800004 Publication Date 2017-01-31
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0304-3991 ISBN Additional Links UA library record
Impact Factor 2.843 Times cited Open Access Not_Open_Access
Notes ; St.L. thanks Walid Hetaba for discussions about WIEN2k. St.L. and P.S. thank Ralf Hambach and Ute Kaiser for many valuable discussions. M.B. thanks Vienna University of Technology for travel support. St.L. and P.S. acknowledge financial support by the Austrian Science Fund (FWF) under grant number 1543-N20, SFB F45 FOXSI; St.L. also acknowledges financial support by the Austrian Science Fund (FWF) under grant number J3732-N27. M.B., N.G., S.L. and G.A.B. performed the experimental work at the Canadian Center for Electron Microscopy, a national facility supported by McMaster University and the Natural Sciences and Engineering Research Council of Canada (NSERC). G.A.B. is grateful to NSERC for supporting this work. ; Approved Most recent IF: 2.843
Call Number EMAT @ emat @ c:irua:142201 Serial (up) 4539
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Author Colin D. Judge, Nicolas Gauquelin, Lori Walters, Mike Wright, James I. Cole, James Madden, Gianluigi A. Botton, Malcolm Griffiths
Title Intergranular fracture in irradiated Inconel X-750 containing very high concentrations of helium and hydrogen Type A1 Journal Article
Year 2015 Publication Journal of Nuclear Materials Abbreviated Journal
Volume 457 Issue 457 Pages 165-172
Keywords A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
Abstract In recent years, it has been observed that Inconel X-750 spacers in CANDU reactors exhibits lower ductility with reduced load carrying capacity following irradiation in a reactor environment. The fracture behaviour of ex-service material was also found to be entirely intergranular at high doses. The thermalized flux spectrum in a CANDU reactor leads to transmutation of 58Ni to 59Ni. The 59Ni itself has unusually high thermal neutron reaction cross-sections of the type: (n, γ), (n, p), and (n, α). The latter two reactions, in particular, contribute to a significant enhancement of the atomic displacements in addition to creating high concentrations of hydrogen and helium within the material. Microstructural examinations by transmission electron microscopy (TEM) have confirmed the presence of helium bubbles in the matrix and aligned along grain boundaries and matrix–precipitate interfaces. Helium bubble size and density are found to be highly dependent on the irradiation temperature and material microstructure; the bubbles are larger within grain boundary precipitates. TEM specimens extracted from fracture surfaces and crack tips provide information that is consistent with crack propagation along grain boundaries due to the presence of He bubbles.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000349169100022 Publication Date 2014-11-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links
Impact Factor Times cited 29 Open Access
Notes Approved Most recent IF: NA
Call Number EMAT @ emat @ Serial (up) 4540
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Author Macke, S.; Radi, A.; Hamann-Borrero, J.E.; Verna, A.; Bluschke, M.; Brück, S.; Goering, E.; Sutarto, R.; He, F.; Cristiani, G.; Wu, M.; Benckiser, E.; Habermeier, H.-U.; Logvenov, G.; Gauquelin, N.; Botton, G.A; Kajdos, A.P.; Stemmer, S.; Sawatzky,G.A.; Haverkort, M.W.; Keimer, B.; Hinkov, V.
Title Element Specific Monolayer Depth Profiling Type A1 Journal Article
Year 2014 Publication Advanced Materials Abbreviated Journal Adv Mater
Volume 26 Issue 38 Pages 6554-6559
Keywords A1 Journal Article; Electron Microscopy for Materials Science (EMAT)
Abstract The electronic phase behavior and functionality of interfaces and surfaces in complex materials are strongly correlated to chemical composition profiles, stoichiometry and intermixing. Here a novel analysis scheme for resonant X-ray reflectivity maps is introduced to determine such profiles, which is element specific and non-destructive, and which exhibits atomic-layer resolution and a probing depth of hundreds of nanometers.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000343763200004 Publication Date 2014-08-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1521-4095 ISBN Additional Links
Impact Factor 19.791 Times cited 34 Open Access
Notes Approved Most recent IF: 19.791; 2014 IF: NA
Call Number EMAT @ emat @ Serial (up) 4541
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Author N. Gauquelin, D. G. Hawthorn, G. A. Sawatzky, R. X. Liang, D. A. Bonn, W. N. Hardy & G.A. Botton
Title Atomic scale real-space mapping of holes in YBa2Cu3O6+δ Type A1 Journal Article
Year 2014 Publication Nature Communications Abbreviated Journal
Volume 5 Issue Pages 4275
Keywords A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
Abstract The high-temperature superconductor YBa2Cu3O6+δ consists of two main structural units—a bilayer of CuO2 planes that are central to superconductivity and a CuO2+δ chain layer. Although the functional role of the planes and chains has long been established, most probes integrate over both, which makes it difficult to distinguish the contribution of each. Here we use electron energy loss spectroscopy to directly resolve the plane and chain contributions to the electronic structure in YBa2Cu3O6 and YBa2Cu3O7. We directly probe the charge transfer of holes from the chains to the planes as a function of oxygen content, and show that the change in orbital occupation of Cu is large in the chain layer but modest in CuO2 planes, with holes in the planes doped primarily into the O 2p states. These results provide direct insight into the local electronic structure and charge transfers in this important high-temperature superconductor.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000340615100002 Publication Date 2014-07-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links
Impact Factor Times cited 22 Open Access
Notes Approved Most recent IF: NA
Call Number EMAT @ emat @ Serial (up) 4542
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Author Shuhui Sun, Gaixia Zhang, Nicolas Gauquelin, Ning Chen, Jigang Zhou, Songlan Yang, Weifeng Chen, Xiangbo Meng, Dongsheng Geng, Mohammad N. Banis, Ruying Li, Siyu Ye, Shanna Knights, Gianluigi A. Botton, Tsun-Kong Sham & Xueliang Sun
Title Single-atom Catalysis Using Pt/Graphene Achieved through Atomic Layer Deposition Type A1 Journal Article
Year 2013 Publication Scientific Reports Abbreviated Journal
Volume 3 Issue Pages 1775
Keywords A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
Abstract Platinum-nanoparticle-based catalysts are widely used in many important chemical processes and

automobile industries. Downsizing catalyst nanoparticles to single atoms is highly desirable to maximize

their use efficiency, however, very challenging. Here we report a practical synthesis for isolated single Pt

atoms anchored to graphene nanosheet using the atomic layer deposition (ALD) technique. ALD offers the

capability of precise control of catalyst size span from single atom, subnanometer cluster to nanoparticle.

The single-atom catalysts exhibit significantly improved catalytic activity (up to 10 times) over that of the

state-of-the-art commercial Pt/C catalyst. X-ray absorption fine structure (XAFS) analyses reveal that the

low-coordination and partially unoccupied densities of states of 5d orbital of Pt atoms are responsible for the

excellent performance. This work is anticipated to form the basis for the exploration of a next generation of

highly efficient single-atom catalysts for various applications.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000318334300004 Publication Date 2013-05-03
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links
Impact Factor Times cited 345 Open Access
Notes Approved Most recent IF: NA
Call Number EMAT @ emat @ Serial (up) 4543
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Author N. Gauquelin, E. Benckiser, M. K. Kinyanjui, M. Wu, Y. Lu, G. Christiani, G. Logvenov, H.-U. Habermeier, U. Kaiser, B. Keimer, and G. A. Botton
Title Atomically resolved EELS mapping of the interfacial structure of epitaxially strained LaNiO3/LaAlO3 superlattices Type A1 Journal Article
Year 2014 Publication Physical Review B Abbreviated Journal
Volume 90 Issue Pages 195140
Keywords A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
Abstract The interfacial atomic structure of a metallic LaNiO3/LaAlO3 superlattice grown on a LaSrAlO4 substrate was

investigated using a combination of atomically resolved electron energy loss spectroscopy (EELS) at the Al K,

Al L2,3, Sr L2,3, Ni L2,3, La M4,5, and O K edges as well as hybridization mapping of selected features of the O

K-edge fine structure.We observe an additional La1−xSrxAl1−yNiyO3 layer at the substrate-superlattice interface,

possibly linked to diffusion of Al and Sr into the growing film or a surface reconstruction due to Sr segregation.

The roughness of the LaNiO3/LaAlO3 interfaces is found to be on average around one pseudocubic unit cell. The

O K-edge EELS spectra revealed reduced spectral weight of the prepeak derived from Ni-O hybridized states in

the LaNiO3 layers. We rule out oxygen nonstoichiometry of the LaNiO3 layers and discuss changes in the Ni-O

hybridization due to heterostructuring as possible origin.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000345467000003 Publication Date 2014-11-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links
Impact Factor Times cited 17 Open Access
Notes Approved Most recent IF: NA
Call Number EMAT @ emat @ Serial (up) 4544
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Author M. K. Kinyanjui, N. Gauquelin, E. Benckiser, H. –U. Habermeier, B. Keimer, U. Kaiser and G.A. Botton
Title Local lattice distortion and anisotropic modulation in Epitaxially Strained LaNiO3/LaAlO3 hetero-structures Type A1 Journal Article
Year 2014 Publication Applied Physics Letters Abbreviated Journal
Volume 104 Issue Pages 221909
Keywords A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
Abstract Using a complementary combination of x-ray diffraction and atomically resolved imaging we investigated the lattice structure of epitaxial LaNiO3/LaAlO3 superlattices grown on a compressive-strain inducing LaSrAlO4 (001) substrate. A refinement of the structure obtained from the x-ray data revealed the monoclinic I 2/c 1 1 space group. The (Ni/Al)O6 octahedral rotation angle perpendicular to the superlattice plane is enhanced, and the one parallel to the plane is reduced with respect to the corresponding bulk values. High-angle annular dark field imaging was used to determine the lattice parameters within the superlattice unit cell. High-resolution electron microscopy images of the oxygen atoms are consistent with the x-ray results.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000337161700029 Publication Date 2014-06-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links
Impact Factor Times cited 22 Open Access
Notes Approved Most recent IF: NA
Call Number EMAT @ emat @ Serial (up) 4545
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Author H. Zhang, N. Gauquelin, G.A. Botton and J.Y.T. Wei
Title Attenuation of superconductivity in manganite/cuprate heterostructures by epitaxially induced CuO intergrowths Type A1 Journal Article
Year 2013 Publication Applied Physics Letters Abbreviated Journal
Volume 103 Issue Pages 052606
Keywords A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
Abstract We examine the effect of CuO intergrowths on the superconductivity in epitaxial

La 2/3 Ca 1/3 MnO 3 / YBa 2 Cu 3 O 7−δ La2/3Ca1/3MnO3/YBa2Cu3O7−δ

(LCMO/YBCO) thin-film heterostructures. Scanning transmission electron microscopy on bilayer LCMO/YBCO thin films revealed double CuO-chain intergrowths which form regions with the 247 lattice structure in the YBCO layer. These nanoscale 247 regions do not appear in x-ray diffraction, but can physically account for the reduced critical temperature (Tc) of bilayer thin films relative to unilayer films with the same YBCO thickness, at least down to ∼25 nm. We attribute the CuO intergrowths to the bilayer heteroepitaxial mismatch and the Tc reduction to the generally lower Tc seen in bulk 247 samples. These epitaxially-induced CuO intergrowths provide a microstructural mechanism for the attenuation of superconductivity in LCMO/YBCO heterostructures.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000322723000063 Publication Date 2013-08-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links
Impact Factor Times cited 12 Open Access
Notes Approved Most recent IF: NA
Call Number EMAT @ emat @ Serial (up) 4546
Permanent link to this record