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	Author	Sobrino Fernandez, M.M.; Neek-Amal, M.; Peeters, F.M.
	Title	AA-stacked bilayer square ice between graphene layers			Type	A1 Journal article
	Year	2015	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	92	Issue	92	Pages	245428
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Water confined between two graphene layers with a separation of a few A forms a layered two-dimensional ice structure. Using large scale molecular dynamics simulations with the adoptable ReaxFF interatomic potential we found that flat monolayer ice with a rhombic-square structure nucleates between the graphene layers which is nonpolar and nonferroelectric. We provide different energetic considerations and H-bonding results that explain the interlayer and intralayer properties of two-dimensional ice. The controversial AA stacking found experimentally [Algara-Siller et al., Nature (London) 519, 443 (2015)] is consistent with our minimum-energy crystal structure of bilayer ice. Furthermore, we predict that an odd number of layers of ice has the same lattice structure as monolayer ice, while an even number of ice layers exhibits the square ice AA stacking of bilayer ice.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000366731800004	Publication Date	2015-12-17
	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	40	Open Access
	Notes	; This work was supported by the ESF-Eurographene project CONGRAN, and the Flemish Science Foundation (FWO-Vl). ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	c:irua:130203			Serial	4127
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	Author	Nikolaev, A.V.; Michel, K.H.
	Title	Ab initio approach to superexchange interactions in alkali doped fullerides AC₆₀			Type	P1 Proceeding
	Year	2004	Publication	AIP conference proceedings T2 – 18th International Winterschool/Euroconference on Electronic Properties, of Novel Materials, MAR 06-JUN 13, 2004, Kirchberg, AUSTRIA	Abbreviated Journal
	Volume		Issue		Pages	393-396
	Keywords	P1 Proceeding; Condensed Matter Theory (CMT)
	Abstract	The superexchange interactions between the fullerenes arise as a result of the electron transfer from the C-60 molecule to the alkali atom and back. We present a scheme, which is a configuration interaction approach based on the valence bond (Heitler-London) method. The effect of superexchange is described together with chemical bonding by constructing and solving a secular equation, rather than by using a perturbation treatment. We have considered 180degrees and 90degrees superexchange for the C-60 Cs-C-60 pathways. The calculations account for unusual electronic properties of polymer orthorhombic and quenched cubic phases of CsC60: two lines in nuclear magnetic resonance experiments, the development of a spin-singlet ground state and a decrease of magnetic susceptibility as T-->0.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York	Editor
	Language		Wos	000224699400085	Publication Date	2004-11-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume	723	Series Issue		Edition
	ISSN	0-7354-0204-3	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:103752			Serial	27
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	Author	Dadsetani, M.; Titantah, J.T.; Lamoen, D.
	Title	Ab initio calculation of the energy-loss near-edge structure of some carbon allotropes: comparison with n-diamond			Type	A1 Journal article
	Year	2010	Publication	Diamond and related materials	Abbreviated Journal	Diam Relat Mater
	Volume	19	Issue	1	Pages	73-77
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The energy-loss near-edge structure (ELNES) spectra of several carbon allotropes (non-hydrogenated and hydrogenated face-centered cubic (FCC) carbon, rhombohedral carbon, glitter, hexagonite and lonsdaleite) are calculated within the supercell-core-excited density functional theory approach. In particular an experimental ELNES spectrum of new diamond (n-diamond) [Konyashin et al., Diamond Relat. Mater. 10, (2001) 99102] is compared with the ELNES spectra of FCC carbon, rhombohedral carbon and the so-called glitter structure. Our calculations show that the ELNES spectrum considered in that publication cannot be that of FCC carbon.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000274234500013	Publication Date	2009-11-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0925-9635;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.561	Times cited	11	Open Access
	Notes	Goa; Esteem 026019			Approved	Most recent IF: 2.561; 2010 IF: 1.825
	Call Number	UA @ lucian @ c:irua:79444			Serial	29
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	Author	Reyntjens, P.D.; Tiwari, S.; van de Put, M.L.; Sorée, B.; Vandenberghe, W.G.
	Title	Ab-initio study of magnetically intercalated platinum diselenide : the impact of platinum vacancies			Type	A1 Journal article
	Year	2021	Publication	Materials	Abbreviated Journal	Materials
	Volume	14	Issue	15	Pages	4167
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	We study the magnetic properties of platinum diselenide (PtSe2) intercalated with Ti, V, Cr, and Mn, using first-principle density functional theory (DFT) calculations and Monte Carlo (MC) simulations. First, we present the equilibrium position of intercalants in PtSe2 obtained from the DFT calculations. Next, we present the magnetic groundstates for each of the intercalants in PtSe2 along with their critical temperature. We show that Ti intercalants result in an in-plane AFM and out-of-plane FM groundstate, whereas Mn intercalant results in in-plane FM and out-of-plane AFM. V intercalants result in an FM groundstate both in the in-plane and the out-of-plane direction, whereas Cr results in an AFM groundstate both in the in-plane and the out-of-plane direction. We find a critical temperature of <0.01 K, 111 K, 133 K, and 68 K for Ti, V, Cr, and Mn intercalants at a 7.5% intercalation, respectively. In the presence of Pt vacancies, we obtain critical temperatures of 63 K, 32 K, 221 K, and 45 K for Ti, V, Cr, and Mn-intercalated PtSe2, respectively. We show that Pt vacancies can change the magnetic groundstate as well as the critical temperature of intercalated PtSe2, suggesting that the magnetic groundstate in intercalated PtSe2 can be controlled via defect engineering.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000682047700001	Publication Date	2021-07-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1996-1944	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.654	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 2.654
	Call Number	UA @ admin @ c:irua:180540			Serial	6966
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	Author	Turner, S.; Shenderova, O.; da Pieve, F.; Lu, Y.-G.; Yücelen, E.; Verbeeck, J.; Lamoen, D.; Van Tendeloo, G.
	Title	Aberration-corrected microscopy and spectroscopy analysis of pristine, nitrogen containing detonation nanodiamond			Type	A1 Journal article
	Year	2013	Publication	Physica status solidi : A : applications and materials science	Abbreviated Journal	Phys Status Solidi A
	Volume	210	Issue	10	Pages	1976-1984
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Aberration-corrected transmission electron microscopy, electron energy-loss spectroscopy, and density functional theory (DFT) calculations are used to solve several key questions about the surface structure, the particle morphology, and the distribution and nature of nitrogen impurities in detonation nanodiamond (DND) cleaned by a recently developed ozone treatment. All microscopy and spectroscopy measurements are performed at a lowered acceleration voltage (80/120kV), allowing prolonged and detailed experiments to be carried out while minimizing the risk of knock-on damage or surface graphitization of the nanodiamond. High-resolution TEM (HRTEM) demonstrates the stability of even the smallest nanodiamonds under electron illumination at low voltage and is used to image the surface structure of pristine DND. High resolution electron energy-loss spectroscopy (EELS) measurements on the fine structure of the carbon K-edge of nanodiamond demonstrate that the typical * pre-peak in fact consists of three sub-peaks that arise from the presence of, amongst others, minimal fullerene-like reconstructions at the nanoparticle surfaces and deviations from perfect sp(3) coordination at defects in the nanodiamonds. Spatially resolved EELS experiments evidence the presence of nitrogen within the core of DND particles. The nitrogen is present throughout the whole diamond core, and can be enriched at defect regions. By comparing the fine structure of the experimental nitrogen K-edge with calculated energy-loss near-edge structure (ELNES) spectra from DFT, the embedded nitrogen is most likely related to small amounts of single substitutional and/or A-center nitrogen, combined with larger nitrogen clusters.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000329299700025	Publication Date	2013-10-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1862-6300;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.775	Times cited	37	Open Access
	Notes	262348 ESMI; 246791 COUNTATOMS; FWO; Hercules; GOA XANES meets ELNES			Approved	Most recent IF: 1.775; 2013 IF: 1.525
	Call Number	UA @ lucian @ c:irua:110821UA @ admin @ c:irua:110821			Serial	41
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	Author	Choudhary, K.; Bercx, M.; Jiang, J.; Pachter, R.; Lamoen, D.; Tavazza, F.
	Title	Accelerated Discovery of Efficient Solar Cell Materials Using Quantum and Machine-Learning Methods			Type	A1 Journal article
	Year	2019	Publication	Chemistry of materials	Abbreviated Journal	Chem Mater
	Volume	31	Issue	15	Pages	5900-5908
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Solar energy plays an important role in solving serious environmental problems and meeting the high energy demand. However, the lack of suitable materials hinders further progress of this technology. Here, we present the largest inorganic solar cell material search till date using density functional theory (DFT) and machine-learning approaches. We calculated the spectroscopic limited maximum efficiency (SLME) using the Tran−Blaha-modified Becke−Johnson potential for 5097 nonmetallic materials and identified 1997 candidates with an SLME higher than 10%, including 934 candidates with a suitable convex-hull stability and an effective carrier mass. Screening for two-dimensional-layered cases, we found 58 potential materials and performed G0W0 calculations on a subset to estimate the prediction uncertainty. As the above DFT methods are still computationally expensive, we developed a high accuracy machine-learning model to prescreen efficient materials and applied it to over a million materials. Our results provide a general framework and universal strategy for the design of high-efficiency solar cell materials. The data and tools are publicly distributed at: https://www.ctcms.nist.gov/~knc6/JVASP.html, https://www. ctcms.nist.gov/jarvisml/, https://jarvis.nist.gov/, and https://github.com/usnistgov/jarvis.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000480826900060	Publication Date	2019-08-13
	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	6	Open Access
	Notes	; ;			Approved	Most recent IF: 9.466
	Call Number	EMAT @ emat @c:irua:161814			Serial	5291
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	Author	Fukuhara, S.; Bal, K.M.; Neyts, E.C.; Shibuta, Y.
	Title	Accelerated molecular dynamics simulation of large systems with parallel collective variable-driven hyperdynamics			Type	A1 Journal article
	Year	2020	Publication	Computational Materials Science	Abbreviated Journal	Comp Mater Sci
	Volume	177	Issue		Pages	109581
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The limitation in time and length scale is a major issue of molecular dynamics (MD) simulation. Although several methods have been developed to extend the MD time scale, their performance usually deteriorates with increasing system size. Therefore, an acceleration method which is applicable to large systems is required to bridge the gap between the MD simulations and target phenomena. In this study, an accelerated MD method for large system is developed based on the collective variable-driven hyperdynamics (CVHD) method [K.M. Bal and E.C. Neyts, 2015]. The key idea is to run CVHD in parallel with rate control and accelerate multiple possible events simultaneously. Using this novel method, carbon diﬀusion in bcc-iron bicrystal with grain boundary is examined as an application for practical materials. Carbon atoms reaching at the grain boundary are trapped whereas carbon atoms in the bulk region diﬀuse randomly, and both dynamic regimes can be simultaneously accelerated with the parallel CVHD technique.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000519576300001	Publication Date	2020-02-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0927-0256	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.3	Times cited		Open Access
	Notes	JSPS, J22727 ; Japan Society for the Promotion of Science; This work was supported by Grant-in-Aid for Scientiﬁc Research (B) (No.19H02415) and Grant-in-Aid for JSPS Research Fellow (No.18J22727) from Japan Society for the Promotion of Science (JSPS), Japan. S.F. was supported by JSPS through the Program for Leading Graduate Schools (MERIT). Data availability The data required to reproduce these ﬁndings are available from the corresponding authors upon reasonable request.			Approved	Most recent IF: 3.3; 2020 IF: 2.292
	Call Number	PLASMANT @ plasmant @c:irua:166773			Serial	6333
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	Author	Janssens, K.; Vekemans, B.; Adams, F.; van Espen, P.; Mutsaers, P.
	Title	Accurate evaluation of \mu-PIXE and \mu-XRF spectral data through iterative least squares fitting			Type	A1 Journal article
	Year	1996	Publication	Nuclear instruments and methods in physics research: B: beam interactions with materials and atoms T2 – 7th International Conference on Particle Induced X-ray Emission and Its Analytical Applications, MAY 26-30, 1995, Abano Terme, Italy	Abbreviated Journal	7th International Conference on Particle Induced X-ray Emission and Its Analytical Applications, MAY
	Volume	109	Issue		Pages	179-185
	Keywords	A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Chemometrics (Mitac 3)
	Abstract	The integration of the nonlinear least squares X-ray spectrum evaluation progam AXIL. into a mu-PIXE and a mu-XRF setup is discussed. The use of the software when procesing data sets derived from biological and geological samples is described.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	A1996UV44400035	Publication Date	2002-07-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0168-583x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:95887			Serial	5457
Permanent link to this record



	Author	Siriwardane, E.M.D.; Demiroglu, I.; Sevik, C.; Cakir, D.
	Title	Achieving Fast Kinetics and Enhanced Li Storage Capacity for Ti3C2O2 by Intercalation of Quinone Molecules			Type	A1 Journal article
	Year	2019	Publication	ACS applied energy materials	Abbreviated Journal
	Volume	2	Issue	2	Pages	1251-1258
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Using first-principles calculations, we demonstrated that high lithium storage capacity and fast kinetics are achieved for Ti3C2O2 by preintercalating organic molecules. As a proof-of-concept, two different quinone molecules, namely 1,4-benzoquinone (C6H4O2) and tetrafluoro-1,4-benzoquinone (C6F4O2) were selected as the molecular linkers to demonstrate the feasibility of this interlayer engineering strategy for energy storage. As compared to Ti3C2O2 bilayer without linker molecules, our pillared structures facilitate a much faster ion transport, promising a higher charge/discharge rate for Li. For example, while the diffusion barrier of a single Li ion within pristine Ti3C2O2 bilayer is at least 1.0 eV, it becomes 0.3 eV in pillared structures, which is comparable and even lower than that of commercial materials. At high Li concentrations, the calculated diffusion barriers are as low as 0.4 eV. Out-of-plane migration of Li ions is hindered due to large barrier energy with a value of around 1-1.35 eV. Concerning storage capacity, we can only intercalate one monolayer of Li within pristine Ti3C2O2 bilayer. In contrast, pillared structures offer significantly higher storage capacity. Our calculations showed that at least two layers of Li can be intercalated between Ti3C2O2 layers without forming bulk Li and losing the pillared structure upon Li loading/unloading. A small change in the in-plane lattice parameters (<0.5%) and volume (<1.0%) and ab initio molecular dynamics simulations prove the stability of the pillared structures against Li intercalation and thermal effects. Intercalated molecules avoid the large contraction/expansion of the whole structure, which is one of the key problems in electrochemical energy storage. Pillared structures allow us to realize electrodes with high capacity and fast kinetics. Our results open new research paths for improving the performance of not only MXenes but also other layered materials for supercapacitor and battery applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000459948900037	Publication Date	2019-01-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2574-0962	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:193759			Serial	7414
Permanent link to this record



	Author	Bhatia, H.; Keshavarz, M.; Martin, C.; Van Gaal, L.; Zhang, Y.; de Coen, B.; Schrenker, N.J.; Valli, D.; Ottesen, M.; Bremholm, M.; Van de Vondel, J.; Bals, S.; Hofkens, J.; Debroye, E.
	Title	Achieving High Moisture Tolerance in Pseudohalide Perovskite Nanocrystals for Light-Emitting Diode Application			Type	A1 Journal Article
	Year	2023	Publication	ACS Applied Optical Materials	Abbreviated Journal	ACS Appl. Opt. Mater.
	Volume	1	Issue	6	Pages	1184-1191
	Keywords	A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
	Abstract	The addition of potassium thiocyanate (KSCN) to the FAPbBr3 structure and subsequent post-treatment of nanocrystals (NCs) lead to high quantum confinement, resulting in a photoluminescent quantum yield (PLQY) approaching unity and microsecond decay times. This synergistic approach demonstrated exceptional stability under humid conditions, retaining 70% of the PLQY for over a month, while the untreated NCs degrade within 24 h. Additionally, the devices incorporating the post-treated NCs displayed 1.5% external quantum efficiency (EQE), a 5-fold improvement over untreated devices. These results provide promising opportunities for the use of perovskites in moisture-stable optoelectronics.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2023-06-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2771-9855	ISBN		Additional Links	UA library record
	Impact Factor		Times cited		Open Access	OpenAccess
	Notes	Hercules Foundation, HER/11/14 ; European Commission; Ministerio de Ciencia e Innovaci?n, PID2021-128761OA-C22 ; European Regional Development Fund; Vlaamse regering, CASAS2 Meth/15/04 ; Fonds Wetenschappelijk Onderzoek, 1238622N 1514220N 1S45223N G.0B39.15 G.0B49.15 G098319N S002019N ZW15_09-GOH6316 ; Onderzoeksraad, KU Leuven, C14/19/079 db/21/006/bm iBOF-21-085 STG/21/010 ; Junta de Comunidades de Castilla-La Mancha, SBPLY/21/180501/000127 ; H2020 European Research Council, 642196 815128 ;			Approved	Most recent IF: NA
	Call Number	EMAT @ emat @c:irua:201011			Serial	8975
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	Author	Farias, G.A.; da Costa, W.B.; Peeters, F.M.
	Title	Acoustical polarons and bipolarons in two dimensions			Type	A1 Journal article
	Year	1996	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	54	Issue		Pages	12835-12840
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	A1996VT68200039	Publication Date	2002-07-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0163-1829;1095-3795;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.736	Times cited	30	Open Access
	Notes				Approved	no
	Call Number	UA @ lucian @ c:irua:15790			Serial	54
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	Author	García, J.H.; Uchoa, B.; Covaci, L.; Rappoport, T.G.
	Title	Adatoms and Anderson localization in graphene			Type	A1 Journal article
	Year	2014	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	90	Issue	8	Pages	085425
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We address the nature of the disordered state that results from the adsorption of adatoms in graphene. For adatoms that sit at the center of the honeycomb plaquette, as in the case of most transition metals, we show that the ones that form a zero-energy resonant state lead to Anderson localization in the vicinity of the Dirac point. Among those, we show that there is a symmetry class of adatoms where Anderson localization is suppressed, leading to an exotic metallic state with large and rare charge droplets, that localizes only at the Dirac point. We identify the experimental conditions for the observation of the Anderson transition for adatoms in graphene.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000341238600004	Publication Date	2014-08-22
	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	12	Open Access
	Notes	; We acknowledge F. Guinea, K. Mullen, A. H. Castro Neto, and E. Mucciolo for discussions. B. U. acknowledges the University of Oklahoma for financial support and NSF Grant No. DMR-1352604 for partial support. T.G.R. and J.H.G acknowledge Brazilian agencies CNPq, FAPERJ, and “INCT de nanoestruturas de carbono” for financial support. ;			Approved	Most recent IF: 3.836; 2014 IF: 3.736
	Call Number	UA @ lucian @ c:irua:119258			Serial	57
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	Author	Sivek, J.; Sahin, H.; Partoens, B.; Peeters, F.M.
	Title	Adsorption and absorption of boron, nitrogen, aluminum, and phosphorus on silicene : stability and electronic and phonon properties			Type	A1 Journal article
	Year	2013	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	87	Issue	8	Pages	085444-85448
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Ab initio calculations within the density-functional theory formalism are performed to investigate the chemical functionalization of a graphene-like monolayer of siliconsilicenewith B, N, Al, or P atoms. The structural, electronic, magnetic, and vibrational properties are reported. The most preferable adsorption sites are found to be valley, bridge, valley and hill sites for B, N, Al, and P adatoms, respectively. All the relaxed systems with adsorbed/substituted atoms exhibit metallic behavior with strongly bonded B, N, Al, and P atoms accompanied by an appreciable electron transfer from silicene to the B, N, and P adatom/substituent. The Al atoms exhibit opposite charge transfer, with n-type doping of silicene and weaker bonding. The adatoms/substituents induce characteristic branches in the phonon spectrum of silicene, which can be probed by Raman measurements. Using molecular dynamics, we found that the systems under study are stable up to at least T=500 K. Our results demonstrate that silicene has a very reactive and functionalizable surface.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000315482900007	Publication Date	2013-02-27
	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	169	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus Marie Curie Fellowship. ;			Approved	Most recent IF: 3.836; 2013 IF: 3.664
	Call Number	UA @ lucian @ c:irua:107071			Serial	60
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	Author	Sahin, H.; Peeters, F.M.
	Title	Adsorption of alkali, alkaline-earth, and 3d transition metal atoms on silicene			Type	A1 Journal article
	Year	2013	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	87	Issue	8	Pages	085423-85429
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The adsorption characteristics of alkali, alkaline-earth, and transition metal adatoms on silicene, a graphene-like monolayer structure of silicon are analyzed by means of first-principles calculations. In contrast to graphene, interaction between the metal atoms and the silicene surface is quite strong due to its highly reactive buckled hexagonal structure. In addition to structural properties, we also calculate the electronic band dispersion, net magnetic moment, charge transfer, work function, and dipole moment of the metal adsorbed silicene sheets. Alkali metals, Li, Na, and K, adsorb to hollow sites without any lattice distortion. As a consequence of the significant charge transfer from alkalis to silicene, metalization of silicene takes place. Trends directly related to atomic size, adsorption height, work function, and dipole moment of the silicene/alkali adatom system are also revealed. We found that the adsorption of alkaline-earth metals on silicene is entirely different from their adsorption on graphene. The adsorption of Be, Mg, and Ca turns silicene into a narrow gap semiconductor. Adsorption characteristics of eight transition metals Ti, V, Cr, Mn, Fe, Co, Mo, and W are also investigated. As a result of their partially occupied d orbital, transition metals show diverse structural, electronic, and magnetic properties. Upon the adsorption of transition metals, depending on the adatom type and atomic radius, the system can exhibit metal, half-metal, and semiconducting behavior. For all metal adsorbates, the direction of the charge transfer is from adsorbate to silicene, because of its high surface reactivity. Our results indicate that the reactive crystal structure of silicene provides a rich playground for functionalization at nanoscale. DOI: 10.1103/PhysRevB.87.085423
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000315146500008	Publication Date	2013-02-19
	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	281	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl). Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. is supported by a FWO Pegasus Marie Curie Fellowship. ;			Approved	Most recent IF: 3.836; 2013 IF: 3.664
	Call Number	UA @ lucian @ c:irua:107663			Serial	62
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	Author	Huygh, S.; Neyts, E.C.
	Title	Adsorption of C and CH_x radicals on anatase (001) and the influence of oxygen vacancies			Type	A1 Journal article
	Year	2015	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	119	Issue	119	Pages	4908-4921
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The adsorption of C and CHx radicals on anatase (001) was studied using DFT within the generalized gradient approximation using the Perde-Burke-Ernzerhof (PBE) functional. We have studied the influence of oxygen vacancies in and at the surface on the adsorption properties of the radicals. For the oxygen vacancies in anatase (001), the most stable vacancy is located at the surface. For this vacancy, the maximal adsorption strength of C and CH decreases compared to the adsorption on the stoichiometric surface, but it increases for CH2 and CH3. If an oxygen vacancy is present in the first subsurface layer, the maximal adsorption strength increases for C, CH, CH2, and CH3. When the vacancy is present in the next subsurface layer, we find that only the CH3 adsorption is enhanced, while the maximal adsorption energies for the other radical species decrease. Not only does the precise location of the oxygen vacancy determine the maximal adsorption interaction, it also influences the adsorption strengths of the radicals at different surface configurations. This determines the probability of finding a certain adsorption configuration at the surface, which in turn influences the possible surface reactions. We find that C preferentially adsorbs far away from the oxygen vacancy, while CH2 and CH3 adsorb preferentially at the oxygen vacancy site. A fraction of CH partially adsorbs at the oxygen vacancy, and another fraction adsorbs further away from the vacancy.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000350840700052	Publication Date	2015-02-18
	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	13	Open Access
	Notes				Approved	Most recent IF: 4.536; 2015 IF: 4.772
	Call Number	c:irua:124909			Serial	63
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	Author	Leenaerts, O.; Partoens, B.; Peeters, F.M.
	Title	Adsorption of H₂O, NH₃, CO, NO₂, and NO on graphene: a first-principles study			Type	A1 Journal article
	Year	2008	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	77	Issue		Pages	125416,1-6
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Motivated by the recent realization of graphene sensors to detect individual gas molecules, we investigate the adsorption of H2O, NH3, CO, NO2, and NO on a graphene substrate using first-principles calculations. The optimal adsorption position and orientation of these molecules on the graphene surface is determined and the adsorption energies are calculated. Molecular doping, i.e., charge transfer between the molecules and the graphene surface, is discussed in light of the density of states and the molecular orbitals of the adsorbates. The efficiency of doping of the different molecules is determined and the influence of their magnetic moment is discussed.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000254543000133	Publication Date	2008-03-18
	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	1392	Open Access
	Notes	This work was supported by the Flemish Science Foundation FWO-Vl, by the NOI-BOF of the University of Antwerp, and by the Belgian Science Policy IAP.			Approved	Most recent IF: 3.836; 2008 IF: 3.322
	Call Number	UA @ lucian @ c:irua:69634			Serial	67
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	Author	Van Tendeloo, G.; Hadermann, J.; Abakumov, A.M.; Antipov, E.V.
	Title	Advanced electron microscopy and its possibilities to solve complex structures: application to transition metal oxides			Type	A1 Journal article
	Year	2009	Publication	Journal of materials chemistry	Abbreviated Journal	J Mater Chem
	Volume	19	Issue	18	Pages	2660-2670
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Design and optimization of materials properties can only be performed through a thorough knowledge of the structure of the compound. In this feature article we illustrate the possibilities of advanced electron microscopy in materials science and solid state chemistry. The different techniques are briefly discussed and several examples are given where the structures of complex oxides, often with a modulated structure, have been solved using electron microscopy.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000265740600002	Publication Date	2009-02-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0959-9428;1364-5501;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	9	Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:77065			Serial	68
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	Author	Van Tendeloo, G.; Bals, S.; Van Aert, S.; Verbeeck, J.; van Dyck, D.
	Title	Advanced electron microscopy for advanced materials			Type	A1 Journal article
	Year	2012	Publication	Advanced materials	Abbreviated Journal	Adv Mater
	Volume	24	Issue	42	Pages	5655-5675
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Vision lab
	Abstract	The idea of this Review is to introduce newly developed possibilities of advanced electron microscopy to the materials science community. Over the last decade, electron microscopy has evolved into a full analytical tool, able to provide atomic scale information on the position, nature, and even the valency atoms. This information is classically obtained in two dimensions (2D), but can now also be obtained in 3D. We show examples of applications in the field of nanoparticles and interfaces.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000310602200001	Publication Date	2012-08-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0935-9648;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	19.791	Times cited	107	Open Access
	Notes	This work was supported by funding from the European Research Council under the 7th Framework Program (FP7), ERC grant No 246791 – COUNTATOMS. J.V. Acknowledges funding from the European Research Council under the 7th Framework Program (FP7), ERC Starting Grant 278510 VORTEX. The authors gratefully acknowledge funding from the Research Foundation Flanders (FWO, Belgium). The Qu-Ant-EM microscope was partly funded by the Hercules Fund from the Flemish Government. We thank Rafal Dunin-Borkowski for providing Figure 5d. The authors would like to thank the colleagues who have contributed to this work over the years, including K.J. Batenburg, R. Erni, B. Goris, F. Leroux, H. Lichte, A. Lubk, B. Partoens, M. D. Rossell, P. Schattschneider, B. Schoeters, D. Schryvers, H. Tan, H. Tian, S. Turner, M. van Huis. ECASJO_;			Approved	Most recent IF: 19.791; 2012 IF: 14.829
	Call Number	UA @ lucian @ c:irua:100470UA @ admin @ c:irua:100470			Serial	70
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	Author	Schryvers, D.; Cao, S.; Tirry, W.; Idrissi, H.; Van Aert, S.
	Title	Advanced three-dimensional electron microscopy techniques in the quest for better structural and functional materials			Type	A1 Journal article
	Year	2013	Publication	Science and technology of advanced materials	Abbreviated Journal	Sci Technol Adv Mat
	Volume	14	Issue	1	Pages	014206-14213
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	After a short review of electron tomography techniques for materials science, this overview will cover some recent results on different shape memory and nanostructured metallic systems obtained by various three-dimensional (3D) electron imaging techniques. In binary NiTi, the 3D morphology and distribution of Ni4Ti3 precipitates are investigated by using FIB/SEM slice-and-view yielding 3D data stacks. Different quantification techniques will be presented including the principal ellipsoid for a given precipitate, shape classification following a Zingg scheme, particle distribution function, distance transform and water penetration. The latter is a novel approach to quantifying the expected matrix transformation in between the precipitates. The different samples investigated include a single crystal annealed with and without compression yielding layered and autocatalytic precipitation, respectively, and a polycrystal revealing different densities and sizes of the precipitates resulting in a multistage transformation process. Electron tomography was used to understand the interaction between focused ion beam-induced Frank loops and long dislocation structures in nanobeams of Al exhibiting special mechanical behaviour measured by on-chip deposition. Atomic resolution electron tomography is demonstrated on Ag nanoparticles in an Al matrix.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Sendai	Editor
	Language		Wos	000316463800008	Publication Date	2013-03-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1468-6996;1878-5514;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.798	Times cited	6	Open Access
	Notes	Fwo; Iap; Esteem			Approved	Most recent IF: 3.798; 2013 IF: 2.613
	Call Number	UA @ lucian @ c:irua:107343			Serial	77
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	Author	Iyikanat, F.; Sahin, H.; Senger, R.T.; Peeters, F.M.
	Title	Ag and Au atoms intercalated in bilayer heterostructures of transition metal dichalcogenides and graphene			Type	A1 Journal article
	Year	2014	Publication	APL materials	Abbreviated Journal	Apl Mater
	Volume	2	Issue	9	Pages	092801
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	The diffusive motion of metal nanoparticles Au and Ag on monolayer and between bilayer heterostructures of transition metal dichalcogenides and graphene are investigated in the framework of density functional theory. We found that the minimum energy barriers for diffusion and the possibility of cluster formation depend strongly on both the type of nanoparticle and the type of monolayers and bilayers. Moreover, the tendency to form clusters of Ag and Au can be tuned by creating various bilayers. Tunability of the diffusion characteristics of adatoms in van der Waals heterostructures holds promise for controllable growth of nanostructures. (C) 2014 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000342568000020	Publication Date	2014-08-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2166-532X	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.335	Times cited	10	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus Marie Curie Fellowship. F.I. and R.T.S. acknowledge the support from TUBITAK Project No. 111T318. ;			Approved	Most recent IF: 4.335; 2014 IF: NA
	Call Number	UA @ lucian @ c:irua:119950			Serial	82
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	Author	Vasilopoulos, P.; Kálmán, O.; Peeters, F.M.; Benedict, M.G.
	Title	Aharonov-Bohm oscillations in a mesoscopic ring with asymmetric arm-dependent injection			Type	A1 Journal article
	Year	2007	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	75	Issue	3	Pages	035304,1-7
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000243895400086	Publication Date	2007-01-05
	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	29	Open Access
	Notes				Approved	Most recent IF: 3.836; 2007 IF: 3.172
	Call Number	UA @ lucian @ c:irua:63751			Serial	86
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	Author	Szumniak, P.; Bednarek, S.; Pawlowski, J.; Partoens, B.
	Title	All-electrical control of quantum gates for single heavy-hole spin qubits			Type	A1 Journal article
	Year	2013	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	87	Issue	19	Pages	195307-195312
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	In this paper several nanodevices which realize basic single heavy-hole qubit operations are proposed and supported by time-dependent self-consistent Poisson-Schrodinger calculations using a four band heavy-hole-light-hole model. In particular we propose a set of nanodevices which can act as Pauli X, Y, Z quantum gates and as a gate that acts similar to a Hadamard gate (i.e., it creates a balanced superposition of basis states but with an additional phase factor) on the heavy-hole spin qubit. We also present the design and simulation of a gated semiconductor nanodevice which can realize an arbitrary sequence of all these proposed single quantum logic gates. The proposed devices exploit the self-focusing effect of the hole wave function which allows for guiding the hole along a given path in the form of a stable solitonlike wave packet. Thanks to the presence of the Dresselhaus spin-orbit coupling, the motion of the hole along a certain direction is equivalent to the application of an effective magnetic field which induces in turn a coherent rotation of the heavy-hole spin. The hole motion and consequently the quantum logic operation is initialized only by weak static voltages applied to the electrodes which cover the nanodevice. The proposed gates allow for an all electric and ultrafast (tens of picoseconds) heavy-hole spin manipulation and give the possibility to implement a scalable architecture of heavy-hole spin qubits for quantum computation applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000319252200003	Publication Date	2013-05-21
	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	14	Open Access
	Notes	; This work was supported by the Polish National Science Center (Grant No. DEC-2011/03/N/ST3/02963), as well as by the “Krakow Interdisciplinary PhD-Project in Nanoscience and Advanced Nanostructures” operated within the Foundation for Polish Science MPD Programme, co-financed by the European Regional Development Fund. This research was supported in part by PL-Grid Infrastructure. ;			Approved	Most recent IF: 3.836; 2013 IF: 3.664
	Call Number	UA @ lucian @ c:irua:109002			Serial	88
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	Author	Imran, M.; Ramade, J.; Di Stasio, F.; De Franco, M.; Buha, J.; Van Aert, S.; Goldoni, L.; Lauciello, S.; Prato, M.; Infante, I.; Bals, S.; Manna, L.
	Title	Alloy CsCd_xPb_1–xBr₃Perovskite Nanocrystals: The Role of Surface Passivation in Preserving Composition and Blue Emission			Type	A1 Journal article
	Year	2020	Publication	Chemistry Of Materials	Abbreviated Journal	Chem Mater
	Volume	32	Issue		Pages	acs.chemmater.0c03825
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Various strategies have been proposed to engineer the band gap of metal halide perovskite nanocrystals (NCs) while preserving their structure and composition and thus ensuring spectral stability of the emission color. An aspect that has only been marginally investigated is how the type of surface passivation influences the structural/color stability of AMX3 perovskite NCs composed of two different M2+ cations. Here, we report the synthesis of blue-emitting Cs-oleate capped CsCdxPb1–xBr3 NCs, which exhibit a cubic perovskite phase containing Cd-rich domains of Ruddlesden–Popper phases (RP phases). The RP domains spontaneously transform into pure orthorhombic perovskite ones upon NC aging, and the emission color of the NCs shifts from blue to green over days. On the other hand, postsynthesis ligand exchange with various Cs-carboxylate or ammonium bromide salts, right after NC synthesis, provides monocrystalline NCs with cubic phase, highlighting the metastability of RP domains. When NCs are treated with Cs-carboxylates (including Cs-oleate), most of the Cd2+ ions are expelled from NCs upon aging, and the NCs phase evolves from cubic to orthorhombic and their emission color changes from blue to green. Instead, when NCs are coated with ammonium bromides, the loss of Cd2+ ions is suppressed and the NCs tend to retain their blue emission (both in colloidal dispersions and in electroluminescent devices), as well as their cubic phase, over time. The improved compositional and structural stability in the latter cases is ascribed to the saturation of surface vacancies, which may act as channels for the expulsion of Cd2+ ions from NCs.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000603288800034	Publication Date	2020-12-04
	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	8.6	Times cited	44	Open Access	OpenAccess
	Notes	European Commission; Fonds Wetenschappelijk Onderzoek, G.0267.18N ; H2020 European Research Council, 770887 815128 851794 ; We acknowledge funding from the FLAG-ERA JTC2019 project PeroGas. S.B., and S.V.A. acknowledges funding from the European Research Council under the European Union’s Horizon 2020 research and innovation program (ERC Consolidator Grants #815128REALNANO and #770887PICOMETRICS) and from the Research Foundation Flanders (FWO, Belgium) through project funding G.0267.18N. F.D.S. acknowledges the funding from ERC starting grant NANOLED (851794). The computational work was carried out on the Dutch National e-infrastructure with the support of the SURF Cooperative; sygma			Approved	Most recent IF: 8.6; 2020 IF: 9.466
	Call Number	EMAT @ emat @c:irua:174004			Serial	6659
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	Author	Collart, O.; Cool, P.; van der Voort, P.; Meynen, V.; Vansant, E.F.; Houthoofd, K.J.; Grobet, P.J.; Lebedev, O.I.; Van Tendeloo, G.
	Title	Aluminum incorporation into MCM-48 toward the creation of Brønsted acidity			Type	A1 Journal article
	Year	2004	Publication	The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical	Abbreviated Journal	J Phys Chem B
	Volume	108	Issue		Pages	13905-13912
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000224164000003	Publication Date	2004-09-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1520-6106;1520-5207;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.177	Times cited	13	Open Access
	Notes	Fwo; Iuap P5/01			Approved	Most recent IF: 3.177; 2004 IF: 3.834
	Call Number	UA @ lucian @ c:irua:49014			Serial	92
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	Author	Shah, J.; Wang, W.; Bogaerts, A.; Carreon, M.L.
	Title	Ammonia Synthesis by Radio Frequency Plasma Catalysis: Revealing the Underlying Mechanisms			Type	A1 Journal article
	Year	2018	Publication	ACS applied energy materials	Abbreviated Journal	ACS Appl. Energy Mater.
	Volume	1	Issue	9	Pages	4824-4839
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Nonthermal plasma is a promising alternative for ammonia synthesis at gentle conditions. Metal meshes of Fe, Cu, Pd, Ag, and Au were employed as catalysts in radio frequency plasma for ammonia synthesis. The energy yield for all these transition metal catalysts ranged between 0.12 and 0.19 g-NH3/kWh at 300 W and, thus, needs further improvement. In addition, a semimetal, pure gallium, was used for the first time as catalyst for ammonia synthesis, with energy yield of 0.22 g-NH3/kWh and with a maximum yield of ∼10% at 150 W. The emission spectra, as well as computer simulations, revealed hydrogen recombination as a primary governing parameter, which depends on the concentration or flux of H atoms in the plasma and on the catalyst surface. The simulations helped to elucidate the underlying mechanism, implicating the dominance of surface reactions and surface adsorbed species. The rate limiting step appears to be NH2 formation on the surface of the reactor wall and on the catalyst surface, which is different from classical catalysis.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000458706500048	Publication Date	2018-09-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2574-0962	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access	Not_Open_Access
	Notes	M.L.C. acknowledges financial support from The University of Tulsa Faculty Startup Funds and The University of Tulsa Faculty Development Summer Fellowship Grant (FDSF). A.B. acknowledges financial support from the Excellence of Science program of the Fund for Scientific Research (FWO-FNRS; Grant no. G0F91618N; EOS ID 30505023). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen.			Approved	Most recent IF: NA
	Call Number	PLASMANT @ plasmant @c:irua:153804			Serial	5051
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	Author	Palacios, J.J.; Peeters, F.M.; Baelus, B.J.
	Title	An effective lowest Landau level treatment of demagnetization in superconducting mesoscopic disks			Type	A1 Journal article
	Year	2001	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	64	Issue		Pages	134514
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000171426700097	Publication Date	2002-07-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0163-1829;1095-3795;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	4	Open Access
	Notes				Approved	Most recent IF: 3.836; 2001 IF: NA
	Call Number	UA @ lucian @ c:irua:37283			Serial	852
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	Author	van Cleempoel, A.; Gijbels, R.; van den Heuvel, H.; Claeys, M.
	Title	Analysis of C60 and C70 oxides by HPLC and low- and high-energy collision-induced dissocation tandem mass spectrometry			Type	P1 Proceeding
	Year	1997	Publication	Proceedings Symposium on Recent Advances in the Chemistry and Physics of Fullerenes and Related Materials, 191th Meeting of the Electrochemical Society, Montreal, Canada, 4-9 May 1997	Abbreviated Journal
	Volume	4	Issue		Pages	783-800
	Keywords	P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	A1997BJ44R00081	Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	1	Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:19150			Serial	99
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	Author	van der Linden, V.; Van de Casteele, E.; Thomas, M.S.; de Vos, A.; Janssen, E.; Janssens, K.
	Title	Analysis of micro computed tomography images; a look inside historic enamelled metal objects			Type	A1 Journal article
	Year	2010	Publication	Applied physics A : materials science & processing	Abbreviated Journal	Appl Phys A-Mater
	Volume	98	Issue	2	Pages	385-392
	Keywords	A1 Journal article; Vision lab; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	In this study the usefulness of micro-Computed Tomography (µ-CT) for the in-depth analysis of enamelled metal objects was tested. Usually investigations of enamelled metal artefacts are restricted to non-destructive surface analysis or analysis of cross sections after destructive sampling. Radiography, a commonly used technique in the field of cultural heritage studies, is limited to providing two-dimensional information about a three-dimensional object (Lang and Middleton, Radiography of Cultural Material, pp. 6061, Elsevier-Butterworth-Heinemann, Amsterdam-Stoneham-London, 2005). Obtaining virtual slices and information about the internal structure of these objects was made possible by CT analysis. With this technique the underlying metal work was studied without removing the decorative enamel layer. Moreover visible defects such as cracks were measured in both width and depth and as of yet invisible defects and weaker areas are visualised. All these features are of great interest to restorers and conservators as they allow a view inside these objects without so much as touching them.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000272158200018	Publication Date	2009-09-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0947-8396	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.455	Times cited	3	Open Access
	Notes	; This research was supported by the Interuniversity Attraction Poles Programme-Belgian Science Policy (IUAP VI/16). The text also presents results of GOA “Atom” (Research Fund University of Antwerp, Belgium), FWO (Brussels, Belgium) projects nos. G.0177.03, G.0103.04 and G.0689.06. ;			Approved	Most recent IF: 1.455; 2010 IF: 1.765
	Call Number	UA @ admin @ c:irua:80421			Serial	5469
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	Author	Lu, Y.-G.; Verbeeck, J.; Turner, S.; Hardy, A.; Janssens, S.D.; De Dobbelaere, C.; Wagner, P.; Van Bael, M.K.; Van Tendeloo, G.
	Title	Analytical TEM study of CVD diamond growth on TiO₂ sol-gel layers			Type	A1 Journal article
	Year	2012	Publication	Diamond and related materials	Abbreviated Journal	Diam Relat Mater
	Volume	23	Issue		Pages	93-99
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The early growth stages of chemical vapor deposition (CVD) diamond on a solgel TiO2 film with buried ultra dispersed diamond seeds (UDD) have been studied. In order to investigate the diamond growth mechanism and understand the role of the TiO2 layer in the growth process, high resolution transmission electron microscopy (HRTEM), energy-filtered TEM and electron energy loss spectroscopy (EELS) techniques were applied to cross sectional diamond film samples. We find evidence for the formation of TiC crystallites inside the TiO2 layer at different diamond growth stages. However, there is no evidence that diamond nucleation starts from these crystallites. Carbon diffusion into the TiO2 layer and the chemical bonding state of carbon (sp2/sp3) were both extensively investigated. We provide evidence that carbon diffuses through the TiO2 layer and that the diamond seeds partially convert to amorphous carbon during growth. This carbon diffusion and diamond to amorphous carbon conversion make the seed areas below the TiO2 layer grow and bend the TiO2 layer upwards to form the nucleation center of the diamond film. In some of the protuberances a core of diamond seed remains, covered by amorphous carbon. It is however unlikely that the remaining seeds are still active during the growth process.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000302887600017	Publication Date	2012-01-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0925-9635;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.561	Times cited	16	Open Access
	Notes	Iap; Esteem 026019; Fwo			Approved	Most recent IF: 2.561; 2012 IF: 1.709
	Call Number	UA @ lucian @ c:irua:95037UA @ admin @ c:irua:95037			Serial	111
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	Author	Corbel, G.; Attfield, J.P.; Hadermann, J.; Abakumov, A.M.; Alekseeva, A.M.; Rozova, M.G.; Antipov, E.V.
	Title	Anion rearrangements in fluorinated Nd₂CuO_3.5			Type	A1 Journal article
	Year	2003	Publication	Chemistry of materials	Abbreviated Journal	Chem Mater
	Volume	15	Issue		Pages	189-195
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000180368000029	Publication Date	2003-01-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0897-4756;1520-5002;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.466	Times cited	9	Open Access
	Notes				Approved	Most recent IF: 9.466; 2003 IF: 4.374
	Call Number	UA @ lucian @ c:irua:40348			Serial	123
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