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Author | Martin, J.M.L.; El-Yazal, J.; François, J.P.; Gijbels, R. | ||||
Title | Structures and thermochemistry of B3N3 and B4N4 | Type | A1 Journal article | ||
Year | 1995 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
Volume | 232 | Issue | Pages | 289-294 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | A1995QC33700018 | Publication Date | 2002-07-26 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0009-2614; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.897 | Times cited | 35 | Open Access | |
Notes | Approved | PHYSICS, APPLIED 28/145 Q1 # | |||
Call Number | UA @ lucian @ c:irua:12278 | Serial | 3320 | ||
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Author | Ivanov, V.; Nagy, J.B.; Lambin, P.; Lucas, A.; Zhang, X.B.; Zhang, X.F.; Bernaerts, D.; Van Tendeloo, G.; Amelinckx, S.; van Landuyt, J. | ||||
Title | The study of carbon nanotubes produced by catalytic method | Type | A1 Journal article | ||
Year | 1994 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
Volume | 223 | Issue | Pages | 329-335 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | A1994NT08000011 | Publication Date | 0000-00-00 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0009-2614 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.897 | Times cited | 405 | Open Access | |
Notes | Approved | PHYSICS, APPLIED 28/145 Q1 # | |||
Call Number | UA @ lucian @ c:irua:10002 | Serial | 3326 | ||
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Author | Bittencourt, C.; Ke, X.; Van Tendeloo, G.; Thiess, S.; Drube, W.; Ghijsen, J.; Ewels, C.P. | ||||
Title | Study of the interaction between copper and carbon nanotubes | Type | A1 Journal article | ||
Year | 2012 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
Volume | 535 | Issue | Pages | 80-83 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Copper deposited by thermal evaporation onto pristine and oxygen plasma treated carbon nanotubes (CNTs) diffuse over the CNT surface, coalescing and forming crystalline islands. The nucleation sites of the islands are preferentially defects, and more homogeneous island dispersion was observed at the CNT oxygen functionalized surface. The presence of weakly bound oxygen atoms at the CNT surface induces the formation of CuO bonds at the Cu/CNT interface, as described through density functional calculations. Exposure to air allows further oxidation to facetted crystalline Cu2O. Oxygen plasma pre-treatment represents a promising route for homogenous disperse Cu2O nanoparticle decoration of CNTs. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000303437900015 | Publication Date | 2012-03-21 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0009-2614; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.815 | Times cited | 27 | Open Access | |
Notes | Approved | Most recent IF: 1.815; 2012 IF: 2.145 | |||
Call Number | UA @ lucian @ c:irua:97704 | Serial | 3336 | ||
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Author | Nikolaev, A.V.; Michel, K.H. | ||||
Title | Superexchange and electron correlations in alkali fullerides AC60, A=K, Rb, Cs | Type | A1 Journal article | ||
Year | 2005 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
Volume | 122 | Issue | 6 | Pages | 064310-64314 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Superexchange interactions in alkali fullerides AC(60) are derived for C-60 molecular ions separated by interstitial alkali-metal ions. We use a multiconfiguration approach which comprises the lowest molecular orbital states of the C-60 molecule and the excited s and d states of the alkali-metal atom A. Interactions are described by the valence bond (Heitler-London) method for a complex (C-60 – A – C-60) – with two valence electrons. The electronic charge transfer between the alkali-metal atom and a neighboring C-60 molecule is not complete. The occupation probability of excited d and s states of the alkali atom is not negligible. In correspondence with the relative positions of the C-60 molecules and A atoms in the polymer crystal, we consider 180degrees and 90degrees (angle) superexchange pathways. For the former case the ground state is found to be a spin singlet separated from a triplet at similar to20 K. For T < 20 K there appear strong spin correlations for the 180degrees superexchange pathway. The results are related to spin lattice relaxation experiments on CsC60 in the polymerized and in the quenched cubic phase. (C) 2005 American Institute of Physics. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | New York, N.Y. | Editor | ||
Language | Wos | 000226918100018 | Publication Date | 2005-02-02 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-9606; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.965 | Times cited | 11 | Open Access | |
Notes | Approved | Most recent IF: 2.965; 2005 IF: 3.138 | |||
Call Number | UA @ lucian @ c:irua:102740 | Serial | 3377 | ||
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Author | Michel, K.H.; Verberck, B.; Hulman, M.; Kuzmany, H.; Krause, M. | ||||
Title | Superposition of quantum and classical rotational motions in Sc2C2@C84 fullerite | Type | A1 Journal article | ||
Year | 2007 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
Volume | 126 | Issue | 6 | Pages | 064304,1-15 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | New York, N.Y. | Editor | ||
Language | Wos | 000244250200008 | Publication Date | 2007-02-09 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-9606; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.965 | Times cited | 14 | Open Access | |
Notes | Approved | Most recent IF: 2.965; 2007 IF: 3.044 | |||
Call Number | UA @ lucian @ c:irua:63628 | Serial | 3381 | ||
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Author | Huang, W.; Zhang, X.-B.; Tu, J.; Kong, F.; Ning, Y.; Xu, J.; Van Tendeloo, G. | ||||
Title | Synthesis and characterization of graphite nanofibers deposited on nickel foams | Type | A1 Journal article | ||
Year | 2002 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 4 | Issue | 21 | Pages | 5325-5329 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Nickel foams were used as catalysts to dissociate acetylene and deposit carbon atoms. Graphite nanofibers with distinct structures were developed at 550degreesC with nickel foams pretreated with hydrogen. HREM observations showed that the graphite layers of the nanofibers were aligned at a certain angle to the fiber axis. It is suggested that hydrogen treatment and metal catalysts have a tremendous impact on the yields and microstructures of the graphite nanofibers. The growth mechanism of these fish-bone graphite nanofibers is also discussed. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000178635300016 | Publication Date | 2002-10-17 | |
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 | 20 | Open Access | |
Notes | Approved | Most recent IF: 4.123; 2002 IF: 1.838 | |||
Call Number | UA @ lucian @ c:irua:94938 | Serial | 3411 | ||
Permanent link to this record | |||||
Author | Du, G.H.; Van Tendeloo, G. | ||||
Title | Cu(OH)2 nanowires, CuO nanowires and CuO nanobelts | Type | A1 Journal article | ||
Year | 2004 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
Volume | 393 | Issue | 1/3 | Pages | 64-69 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000222887700012 | Publication Date | 2004-06-22 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0009-2614; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.815 | Times cited | 145 | Open Access | |
Notes | Iuap P5/01 | Approved | Most recent IF: 1.815; 2004 IF: 2.438 | ||
Call Number | UA @ lucian @ c:irua:54777 | Serial | 3525 | ||
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Author | Ao, Z.M.; Hernández-Nieves, A.D.; Peeters, F.M.; Li, S. | ||||
Title | The electric field as a novel switch for uptake/release of hydrogen for storage in nitrogen doped graphene | Type | A1 Journal article | ||
Year | 2012 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 14 | Issue | 4 | Pages | 1463-1467 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Nitrogen-doped graphene was recently synthesized and was reported to be a catalyst for hydrogen dissociative adsorption under a perpendicular applied electric field (F). In this work, the diffusion of H atoms on N-doped graphene, in the presence and absence of an applied perpendicular electric field, is studied using density functional theory. We demonstrate that the applied field can significantly facilitate the binding of hydrogen molecules on N-doped graphene through dissociative adsorption and diffusion on the surface. By removing the applied field the absorbed H atoms can be released efficiently. Our theoretical calculation indicates that N-doped graphene is a promising hydrogen storage material with reversible hydrogen adsorption/desorption where the applied electric field can act as a switch for the uptake/release processes. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000298754500018 | Publication Date | 2011-11-21 | |
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 | 67 | Open Access | |
Notes | ; Financial support of the Vice-Chancellor's Postdoctoral Research Fellowship Program (SIR50/PS19184) and the ECR grant (SIR30/PS24201) from the University of New South Wales are acknowledged. This work is also supported by the Flemish Science Foundation (FWO-Vl) and the Belgian Science Policy (IAP). ; | Approved | Most recent IF: 4.123; 2012 IF: 3.829 | ||
Call Number | UA @ lucian @ c:irua:96266 | Serial | 3578 | ||
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Author | Amini, M.N.; Saniz, R.; Lamoen, D.; Partoens, B. | ||||
Title | The role of the VZn-NO-H complex in the p-type conductivity in ZnO | Type | A1 Journal article | ||
Year | 2015 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 17 | Issue | 17 | Pages | 5485-5489 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | Past research efforts aiming at obtaining stable p-type ZnO have been based on complexes involving nitrogen doping. A recent experiment by (J. G. Reynolds et al., Appl. Phys. Lett., 2013, 102, 152114) demonstrated a significant ([similar]1018 cm−3) p-type behavior in N-doped ZnO films after appropriate annealing. The p-type conductivity was attributed to a VZnNOH shallow acceptor complex, formed by a Zn vacancy (VZn), N substituting O (NO), and H interstitial (Hi). We present here a first-principles hybrid functional study of this complex compared to the one without hydrogen. Our results confirm that the VZnNOH complex acts as an acceptor in ZnO. We find that H plays an important role, because it lowers the formation energy of the complex with respect to VZnNO, a complex known to exhibit (unstable) p-type behavior. However, this additional H atom also occupies the hole level at the origin of the shallow behavior of VZnNO, leaving only two states empty higher in the band gap and making the VZnNOH complex a deep acceptor. Therefore, we conclude that the cause of the observed p-type conductivity in experiment is not the presence of the VZnNOH complex, but probably the formation of the VZnNO complex during the annealing process. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000349616400080 | Publication Date | 2015-01-20 | |
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 | 20 | Open Access | |
Notes | FWO G021614N; FWO G015013; FWO G018914N; GOA; Hercules | Approved | Most recent IF: 4.123; 2015 IF: 4.493 | ||
Call Number | c:irua:123218 | Serial | 3592 | ||
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Author | Ivanov, V.; Nagy, J.B.; Lambin, P.; Lucas, A.; Zhang, X.B.; Zhang, X.F.; Bernaerts, D.; Van Tendeloo, G.; Amelinckx, S.; van Landuyt, J. | ||||
Title | The study of carbon nanotubules produced by catalytic method | Type | A1 Journal article | ||
Year | 1994 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
Volume | 223 | Issue | 4 | Pages | 329-335 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Catalytic methods for the production of carbon nanotubules have been developed based on the decomposition of acetylene on well-dispersed metal particles strongly adsorbed on a support. Cobalt on silica was found to be the best catalyst-support combination for the production of graphitic tubules. The method for the catalyst preparation and the reaction conditions were optimized. Straight and coiled carbon tubules were obtained with inner and outer diameter of 3-7 and 15-20 nm, respectively, and up to 30 mum in length. These nanotubules were not coated by amorphous carbon. Traces of amorphous carbon could be removed by hydrogen. High resolution electron microscopy images and electron diffraction patterns of the straight nanotubules were similar to those obtained by the arc-discharge method. Coiled nanotubules were revealed by TEM to be regular polygonized helices where the bends are caused by pairs of pentagon-heptagon carbon rings among the hexagonal network. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | A1994NT08000011 | Publication Date | 2002-07-25 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0009-2614; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.897 | Times cited | 405 | Open Access | |
Notes | Approved | PHYSICS, APPLIED 47/145 Q2 # | |||
Call Number | UA @ lucian @ c:irua:99869 | Serial | 3595 | ||
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Author | Scipioni, R.; Matsubara, M.; Ruiz, E.; Massobrio, C.; Boero, M. | ||||
Title | Thermal behavior of Si-doped fullerenes vs their structural stability at T = 0 K : a density functional study | Type | A1 Journal article | ||
Year | 2011 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
Volume | 510 | Issue | 1/3 | Pages | 14-17 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | We establish the topological conditions underlying the thermal stability of C30Si30 clusters. Two topologies have been considered: a segregated one, where Si and C atoms lie on neighboring and yet, separated parts of the cage, and a non-segregated one, where the number of SiC bonds is maximized. The segregated network is energetically favored against the non-segregated one, both structures being fully relaxed at T = 0 K. Conversely, the non-segregated structure is the only one stable at finite temperatures, regardless of the nature of the local states (d or p) included in the KleynmanBylander construction. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000291478400002 | Publication Date | 2011-05-20 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0009-2614; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.815 | Times cited | 14 | Open Access | |
Notes | Approved | Most recent IF: 1.815; 2011 IF: 2.337 | |||
Call Number | UA @ lucian @ c:irua:90453 | Serial | 3625 | ||
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Author | Leys, F.E.; March, N.H.; Lamoen, D. | ||||
Title | Thermodynamic consistency and integral equations for the liquid structure | Type | A1 Journal article | ||
Year | 2002 | Publication | Journal Of Chemical Physics | Abbreviated Journal | J Chem Phys |
Volume | 117 | Issue | Pages | 10726 | |
Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | New York, N.Y. | Editor | ||
Language | Wos | 000179495000031 | Publication Date | 2002-12-02 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-9606; | ISBN | Additional Links | UA library record; WoS full record; | |
Impact Factor | 2.965 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 2.965; 2002 IF: 2.998 | |||
Call Number | UA @ lucian @ c:irua:41406 | Serial | 3634 | ||
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Author | Zeng, Y.I.; Menghini, M.; Li, D.Y.; Lin, S.S.; Ye, Z.Z.; Hadermann, J.; Moorkens, T.; Seo, J.W.; Locquet, J.-P.; van Haesendonck, C. | ||||
Title | Unexpected optical response of single ZnO nanowires probed using controllable electrical contacts | Type | A1 Journal article | ||
Year | 2011 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 13 | Issue | 15 | Pages | 6931-6935 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Relying on combined electron-beam lithography and lift-off methods Au/Ti bilayer electrical contacts were attached to individual ZnO nanowires (NWs) that were grown by a vapor phase deposition method. Reliable Schottky-type as well as ohmic contacts were obtained depending on whether or not an ion milling process was used. The response of the ZnO NWs to ultraviolet light was found to be sensitive to the type of contacts. The intrinsic electronic properties of the ZnO NWs were studied in a field-effect transistor configuration. The transfer characteristics, including gate threshold voltage, hysteresis and operational mode, were demonstrated to unexpectedly respond to visible light. The origin of this effect could be accounted for by the presence of point defects in the ZnO NWs. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000288951000019 | Publication Date | 2011-03-14 | |
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 | 7 | Open Access | |
Notes | Approved | Most recent IF: 4.123; 2011 IF: 3.573 | |||
Call Number | UA @ lucian @ c:irua:89378 | Serial | 3807 | ||
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Author | Verberck, B.; Popov, V.N.; Nikolaev, A.V.; Lamoen, D. | ||||
Title | Valence electronic charge density of distorted C60-monomers in polymerized KC60 and RbC60 | Type | A1 Journal article | ||
Year | 2004 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
Volume | 121 | Issue | Pages | 321 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | |||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | New York, N.Y. | Editor | ||
Language | Wos | 000222112100035 | Publication Date | 2004-06-16 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-9606; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.965 | Times cited | 7 | Open Access | |
Notes | Approved | Most recent IF: 2.965; 2004 IF: 3.105 | |||
Call Number | UA @ lucian @ c:irua:47380 | Serial | 3830 | ||
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Author | Filez, M.; Redekop, E.A.; Galvita, V.V.; Poelman, H.; Meledina, M.; Turner, S.; Van Tendeloo, G.; Bell, A.T.; Marin, G.B. | ||||
Title | The role of hydrogen during Pt-Ga nanocatalyst formation | Type | A1 Journal article | ||
Year | 2016 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 18 | Issue | 18 | Pages | 3234-3243 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Hydrogen plays an essential role during the in situ assembly of tailored catalytic materials, and serves as key ingredient in multifarious chemical reactions promoted by these catalysts. Despite intensive debate for several decades, the existence and nature of hydrogen-involved mechanisms – such as hydrogen-spillover, surface migration – have not been unambiguously proven and elucidated up to date. Here, Pt-Ga alloy formation is used as a probe reaction to study the behavior and atomic transport of H and Ga, starting from Pt nanoparticles on hydrotalcite-derived Mg(Ga)(Al)Ox supports. In situ XANES spectroscopy, time-resolved TAP kinetic experiments, HAADF-STEM imaging and EDX mapping are combined to probe Pt, Ga and H in a series of H2 reduction experiments up to 650 degrees C. Mg(Ga)(Al)Ox by itself dissociates hydrogen, but these dissociated hydrogen species do not induce significant reduction of Ga3+ cations in the support. Only in the presence of Pt, partial reduction of Ga3+ into Gadelta+ is observed, suggesting that different reaction mechanisms dominate for Pt- and Mg(Ga)(Al)Ox-dissociated hydrogen species. This partial reduction of Ga3+ is made possible by Pt-dissociated H species which spillover onto non-reducible Mg(Al)Ox or partially reducible Mg(Ga)(Al)Ox and undergo long-range transport over the support surface. Moderately mobile Gadelta+Ox migrates towards Pt clusters, where Gadelta+ is only fully reduced to Ga0 on condition of immediate stabilization inside Pt-Ga alloyed nanoparticles. | ||||
Address | Laboratory for Chemical Technology (LCT), Ghent University, Technologiepark 914, B-9052 Ghent, Belgium. hilde.poelman@ugent.be | ||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | English | Wos | 000369506000106 | Publication Date | 2016-01-04 |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 10 | Open Access | |
Notes | This work was supported by the Fund for Scientific Research Flanders (FWO: G.0209.11), the ‘Long Term Structural Methusalem Funding by the Flemish Government’, the IAP 7/05 Interuniversity Attraction Poles Programme – Belgian State – Belgian Science Policy, and the Fund for Scientific Research Flanders (FWO-Vlaanderen) in supplying financing of beam time at the DUBBLE beam line of the ESRF and travel costs and a postdoctoral fellowship for S.T. The authors acknowledge the assistance from D. Banerjee (XAS campaign 26-01-979) at DUBBLE. E. A. Redekop acknowledges the Marie Curie International Incoming Fellowship granted by the European Commission (Grant Agreement No. 301703). The authors also express their gratitude to V. Bliznuk for acquisition of the TEM images. | Approved | Most recent IF: 4.123 | ||
Call Number | c:irua:132315 | Serial | 4000 | ||
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Author | Nikolaev, A.V.; Lamoen, D.; Partoens, B. | ||||
Title | Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions | Type | A1 Journal article | ||
Year | 2016 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
Volume | 145 | Issue | 145 | Pages | 014101 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | In order to increase the accuracy of the linearized augmented plane wave (LAPW) method, we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different linearization energies corresponding to two different electron bands (or energy windows). We demonstrate that this case can be reduced to the standard treatment within the LAPW paradigm where the usual basis set is enriched by the basis functions of the tight binding type, which go to zero with zero derivative at the sphere boundary. We show that the task is closely related with the problem of extended core states which is currently solved by applying the LAPW method with local orbitals (LAPW+LO). In comparison with LAPW+LO, the number of supplemented basis functions in our approach is doubled, which opens up a new channel for the extension of the LAPW and LAPW+LO basis sets. The appearance of new supplemented basis functions absent in the LAPW+LO treatment is closely related with the existence of the ul-component in the canonical LAPW method. We discuss properties of additional tight binding basis functions and apply the extended basis set for computation of electron energy bands of lanthanum (face and body centered structures) and hexagonal close packed lattice of cadmium. We demonstrate that the new treatment gives lower total energies in comparison with both canonical LAPW and LAPW+LO, with the energy difference more pronounced for intermediate and poor LAPW basis sets. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000379584700003 | Publication Date | 2016-07-05 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-9606 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.965 | Times cited | 11 | Open Access | |
Notes | A.V.N. acknowledges useful discussions with B. Verberck, E. V. Tkalya, and A. V. Bibikov. | Approved | Most recent IF: 2.965 | ||
Call Number | c:irua:134290 | Serial | 4099 | ||
Permanent link to this record | |||||
Author | Bercx, M.; Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. | ||||
Title | First-principles analysis of the spectroscopic limited maximum efficiency of photovoltaic absorber layers for CuAu-like chalcogenides and silicon | Type | A1 Journal article | ||
Year | 2016 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 18 | Issue | 18 | Pages | 20542-20549 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | Chalcopyrite semiconductors are of considerable interest for application as absorber layers in thin-film photovoltaic cells. When growing films of these compounds, however, they are often found to contain CuAu-like domains, a metastable phase of chalcopyrite. It has been reported that for CuInS2, the presence of the CuAu-like phase improves the short circuit current of the chalcopyrite-based photovoltaic cell. We investigate the thermodynamic stability of both phases for a selected list of I-III-VI2 materials using a first-principles density functional theory approach. For the CuIn-VI2 compounds, the difference in formation energy between the chalcopyrite and CuAu-like phase is found to be close to 2 meV per atom, indicating a high likelihood of the presence of CuAu-like domains. Next, we calculate the spectroscopic limited maximum efficiency (SLME) of the CuAu-like phase and compare the results with those of the corresponding chalcopyrite phase. We identify several candidates with a high efficiency, such as CuAu-like CuInS2, for which we obtain an SLME of 29% at a thickness of 500 nm. We observe that the SLME can have values above the Shockley-Queisser (SQ) limit, and show that this can occur because the SQ limit assumes the absorptivity to be a step function, thus overestimating the radiative recombination in the detailed balance approach. This means that it is possible to find higher theoretical efficiencies within this framework simply by calculating the J-V characteristic with an absorption spectrum. Finally, we expand our SLME analysis to indirect band gap absorbers by studying silicon, and find that the SLME quickly overestimates the reverse saturation current of indirect band gap materials, drastically lowering their calculated efficiency. | ||||
Address | EMAT & CMT groups, Department of Physics, University of Antwerp, Campus Groenenborger, Groenenborgerlaan 171, 2020 Antwerp, Belgium. marnik.bercx@uantwerpen.be | ||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | English | Wos | 000381428600058 | Publication Date | 2016-07-08 |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 34 | Open Access | |
Notes | We acknowledge financial support of FWO-Vlaanderen through projects G.0150.13N and G.0216.14N and ERA-NET RUS Plus/FWO, Grant G0D6515N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO FWOVlaanderen. | Approved | Most recent IF: 4.123 | ||
Call Number | c:irua:135091 | Serial | 4112 | ||
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Author | Aierken, Y.; Leenaerts, O.; Peeters, F.M. | ||||
Title | A first-principles study of stable few-layer penta-silicene | Type | A1 Journal article | ||
Year | 2016 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 18 | Issue | 18 | Pages | 18486-18492 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Recently penta-graphene was proposed as a stable two-dimensional carbon allotrope consisting of a single layer of interconnected carbon pentagons [Zhang et al., PNAS, 2015, 112, 2372]. Its silicon counterpart, penta-silicene, however, is not stable. In this work, we show that multilayers of penta-silicene form stable materials with semiconducting or metallic properties, depending on the stacking mode. We demonstrate their dynamic stability through their phonon spectrum and using molecular dynamics. A particular type of bilayer penta-silicene is found to have lower energy than all of the known hexagonal silicene bilayers and forms therefore the most stable bilayer silicon material predicted so far. The electronic and mechanical properties of these new silicon allotropes are studied in detail and their behavior under strain is investigated. We demonstrate that strain can be used to tune its band gap. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000379486200077 | Publication Date | 2016-06-15 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 42 | Open Access | |
Notes | ; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government-department EWI. ; | Approved | Most recent IF: 4.123 | ||
Call Number | UA @ lucian @ c:irua:134942 | Serial | 4132 | ||
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Author | Çakir, D.; Peeters, F.M. | ||||
Title | Fluorographane : a promising material for bipolar doping of MoS2 | Type | A1 Journal article | ||
Year | 2015 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 17 | Issue | 17 | Pages | 27636-27641 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Using first principles calculations we investigate the structural and electronic properties of interfaces between fluorographane and MoS2. Unsymmetrical functionalization of graphene with H and F results in an intrinsic dipole moment perpendicular to the plane of the buckled graphene skeleton. Depending on the orientation of this dipole moment, the electronic properties of a physically absorbed MoS2 monolayer can be switched from n-to p-type or vice versa. We show that one can realize vanishing n-type/p-type Schottky barrier heights when contacting MoS2 to fluorographane. By applying a perpendicular electric field, the size of the Schottky barrier and the degree of doping can be tuned. Our calculations indicate that a fluorographane monolayer is a promising candidate for bipolar doping of MoS2, which is vital in the design of novel technological applications based on two-dimensional materials. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000363193800043 | Publication Date | 2015-09-25 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 7 | 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 (TRGrid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. ; | Approved | Most recent IF: 4.123; 2015 IF: 4.493 | ||
Call Number | UA @ lucian @ c:irua:129477 | Serial | 4182 | ||
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Author | Calizzi, M.; Venturi, F.; Ponthieu, M.; Cuevas, F.; Morandi, V.; Perkisas, T.; Bals, S.; Pasquini, L. | ||||
Title | Gas-phase synthesis of Mg-Ti nanoparticles for solid-state hydrogen storage | Type | A1 Journal article | ||
Year | 2016 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 18 | Issue | 18 | Pages | 141-148 |
Keywords | A1 Journal article; Engineering Management (ENM); Electron microscopy for materials research (EMAT) | ||||
Abstract | Mg-Ti nanostructured samples with different Ti contents were prepared via compaction of nanoparticles grown by inert gas condensation with independent Mg and Ti vapour sources. The growth set-up offered the option to perform in situ hydrogen absorption before compaction. Structural and morphological characterisation was carried out by X-ray diffraction, energy dispersive spectroscopy and electron microscopy. The formation of an extended metastable solid solution of Ti in hcp Mg was detected up to 15 at% Ti in the as-grown nanoparticles, while after in situ hydrogen absorption, phase separation between MgH2 and TiH2 was observed. At a Ti content of 22 at%, a metastable Mg-Ti-H fcc phase was observed after in situ hydrogen absorption. The co-evaporation of Mg and Ti inhibited nanoparticle coalescence and crystallite growth in comparison with the evaporation of Mg only. In situ hydrogen absorption was beneficial to subsequent hydrogen behaviour, studied by high pressure differential scanning calorimetry and isothermal kinetics. A transformed fraction of 90% was reached within 100 s at 300 degrees C during both hydrogen absorption and desorption. The enthalpy of hydride formation was not observed to differ from bulk MgH2. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000368755500014 | Publication Date | 2015-11-05 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 31 | Open Access | Not_Open_Access |
Notes | ; Part of this work was supported by the COST Action MP1103 “Nanostructured materials for solid-state hydrogen storage”. ; | Approved | Most recent IF: 4.123 | ||
Call Number | UA @ lucian @ c:irua:131589 | Serial | 4184 | ||
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Author | Kang, J.; Sahin, H.; Peeters, F.M. | ||||
Title | Mechanical properties of monolayer sulphides : a comparative study between MoS2, HfS2 and TiS3 | Type | A1 Journal article | ||
Year | 2015 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 17 | Issue | 17 | Pages | 27742-27749 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | The in-plane stiffness (C), Poisson's ratio (nu), Young's modulus and ultimate strength (sigma) along two different crystallographic orientations are calculated for the single layer crystals: MoS2, HfS2 and TiS3 in 1H, 1T and monoclinic phases. We find that MoS2 and HfS2 have isotropic in-plane stiffnesses of 124.24 N m(-1) and 79.86 N m(-1), respectively. While for TiS3 the in-plane stiffness is highly anisotropic due to its monoclinic structure, with C-x = 83.33 N m(-1) and C-y = 133.56 N m(-1) (x and y are parallel to its longer and shorter in-plane lattice vectors.). HfS2 which is in the 1T phase has the smallest anisotropy in its ultimate strength, whereas TiS3 in the monoclinic phase has the largest. Along the armchair direction MoS2 has the largest sigma of 23.48 GPa, whereas along y TiS3 has the largest sigma of 18.32 GPa. We have further analyzed the band gap response of these materials under uniaxial tensile strain, and find that they exhibit different behavior. Along both armchair and zigzag directions, the band gap of MoS2 (HfS2) decreases (increases) as strain increases, and the response is almost isotropic. For TiS3, the band gap decreases when strain is along x, while if strain is along y, the band gap increases first and then decreases beyond a threshold strain value. The different characteristics observed in these sulphides with different structures shed light on the relationship between the structure and properties, which is useful for applications in nanotechnology. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000363193800055 | Publication Date | 2015-09-25 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 83 | 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 Super-computer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus-Long Marie Curie Fellowship, and J.K. by a FWO Pegasus-Short Marie Curie Fellowship. ; | Approved | Most recent IF: 4.123; 2015 IF: 4.493 | ||
Call Number | UA @ lucian @ c:irua:129478 | Serial | 4204 | ||
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Author | Yagmurcukardes, M.; Horzum, S.; Torun, E.; Peeters, F.M.; Senger, R.T. | ||||
Title | Nitrogenated, phosphorated and arsenicated monolayer holey graphenes | Type | A1 Journal article | ||
Year | 2016 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 18 | Issue | 18 | Pages | 3144-3150 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Motivated by a recent experiment that reported the synthesis of a new 2D material nitrogenated holey graphene (C2N) [Mahmood et al., Nat. Commun., 2015, 6, 6486], the electronic, magnetic, and mechanical properties of nitrogenated (C2N), phosphorated (C2P) and arsenicated (C2As) monolayer holey graphene structures are investigated using first-principles calculations. Our total energy calculations indicate that, similar to the C2N monolayer, the formation of the other two holey structures are also energetically feasible. Calculated cohesive energies for each monolayer show a decreasing trend going from the C2N to C2As structure. Remarkably, all the holey monolayers considered are direct band gap semiconductors. Regarding the mechanical properties (in-plane stiffness and Poisson ratio), we find that C2N has the highest in-plane stiffness and the largest Poisson ratio among the three monolayers. In addition, our calculations reveal that for the C2N, C2P and C2As monolayers, creation of N and P defects changes the semiconducting behavior to a metallic ground state while the inclusion of double H impurities in all holey structures results in magnetic ground states. As an alternative to the experimentally synthesized C2N, C2P and C2As are mechanically stable and flexible semiconductors which are important for potential applications in optoelectronics. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000369506000095 | Publication Date | 2015-12-22 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 36 | Open Access | |
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). ; | Approved | Most recent IF: 4.123 | ||
Call Number | UA @ lucian @ c:irua:132313 | Serial | 4214 | ||
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Author | Matsubara, M.; Saniz, R.; Partoens, B.; Lamoen, D. | ||||
Title | Doping anatase TiO2with group V-b and VI-b transition metal atoms: a hybrid functional first-principles study | Type | A1 Journal article | ||
Year | 2017 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 19 | Issue | 19 | Pages | 1945-1952 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | We investigate the role of transition metal atoms of group V-b (V, Nb, Ta) and VI-b (Cr, Mo, W) as n- or p-type dopants in anatase TiO$2$ using thermodynamic principles and density functional theory with the Heyd-Scuseria-Ernzerhof HSE06 hybrid functional. The HSE06 functional provides a realistic value for the band gap, which ensures a correct classification of dopants as shallow or deep donors or acceptors. Defect formation energies and thermodynamic transition levels are calculated taking into account the constraints imposed by the stability of TiO$2$ and the solubility limit of the impurities. Nb, Ta, W and Mo are identified as shallow donors. Although W provides two electrons, Nb and Ta show a considerable lower formation energy, in particular under O-poor conditions. Mo donates in principle one electron, but under specific conditions can turn into a double donor. V impurities are deep donors and Cr shows up as an amphoteric defect, thereby acting as an electron trapping center in n-type TiO$_2$ especially under O-rich conditions. A comparison with the available experimental data yields excellent agreement. |
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000394426400027 | Publication Date | 2016-12-12 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 19 | Open Access | OpenAccess |
Notes | We gratefully acknowledge financial support from the IWTVlaanderenthrough projects G.0191.08 and G.0150.13, and the BOF-NOI of the University of Antwerp. This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, which is funded by the Hercules foundation. M. M. acknowledges financial support from the GOA project ‘‘XANES meets ELNES’’ of the University of Antwerp. | Approved | Most recent IF: 4.123 | ||
Call Number | EMAT @ emat @ c:irua:140835 | Serial | 4421 | ||
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Author | Ali, S.; Myasnichenko, V.S.; Neyts, E.C. | ||||
Title | Size-dependent strain and surface energies of gold nanoclusters | Type | A1 Journal article | ||
Year | 2016 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 18 | Issue | 18 | Pages | 792-800 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Gold nanocluster properties exhibit unique size-dependence. In this contribution, we employ reactive molecular dynamics simulations to calculate the size- and temperature-dependent surface energies, strain energies and atomic displacements for icosahedral, cuboctahedral, truncated octahedral and decahedral Au-nanoclusters. The calculations demonstrate that the surface energy decreases with increasing cluster size at 0 K but increases with size at higher temperatures. The calculated melting curves as a function of cluster size demonstrate the Gibbs-Thomson effect. Atomic displacements and strain are found to strongly depend on the cluster size and both are found to increase with increasing cluster size. These results are of importance for understanding the size-and temperature-dependent surface processes on gold nanoclusters. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000369480600017 | Publication Date | 2015-11-18 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 37 | Open Access | |
Notes | Approved | Most recent IF: 4.123 | |||
Call Number | UA @ lucian @ c:irua:131626 | Serial | 4243 | ||
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Author | Aierken, Y.; Çakir, D.; Peeters, F.M. | ||||
Title | Strain enhancement of acoustic phonon limited mobility in monolayer TiS3 | Type | A1 Journal article | ||
Year | 2016 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 18 | Issue | 18 | Pages | 14434-14441 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Strain engineering is an effective way to tune the intrinsic properties of a material. Here, we show by using first-principles calculations that both uniaxial and biaxial tensile strain applied to monolayer TiS3 are able to significantly modify its intrinsic mobility. From the elastic modulus and the phonon dispersion relation we determine the tensile strain range where structure dynamical stability of the monolayer is guaranteed. Within this region, we find more than one order of enhancement of the acoustic phonon limited mobility at 300 K (100 K), i.e. from 1.71 x 10(4) (5.13 x 10(4)) cm(2) V-1 s(-1) to 5.53 x 10(6) (1.66 x 10(6)) cm(2) V-1 s(-1). The degree of anisotropy in both mobility and effective mass can be tuned by using tensile strain. Furthermore, we can either increase or decrease the band gap of TiS3 monolayer by applying strain along different crystal directions. This property allows us to use TiS3 not only in electronic but also in optical applications. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000378102700036 | Publication Date | 2016-05-05 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 24 | Open Access | |
Notes | ; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-V1). Computational resources were provided by HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation and the Flemish Government-department EWI. ; | Approved | Most recent IF: 4.123 | ||
Call Number | UA @ lucian @ c:irua:134628 | Serial | 4250 | ||
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Author | Dabaghmanesh, S.; Neyts, E.C.; Partoens, B. | ||||
Title | van der Waals density functionals applied to corundum-type sesquioxides : bulk properties and adsorption of CH3 and C6H6 on (0001) surfaces | Type | A1 Journal article | ||
Year | 2016 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 18 | Issue | 18 | Pages | 23139-23146 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | van der Waals (vdW) forces play an important role in the adsorption of molecules on the surface of solids. However, the choice of the most suitable vdW functional for different systems is an essential problem which must be addressed for different systems. The lack of a systematic study on the performance of the vdW functionals in the bulk and adsorption properties of metal-oxides motivated us to examine different vdW approaches and compute the bulk and molecular adsorption properties of alpha-Cr2O3, alpha-Fe2O3, and alpha-Al2O3. For the bulk properties, we compared our results for the heat of formation, cohesive energy, lattice parameters and bond distances between the different vdW functionals and available experimental data. Next we studied the adsorption of benzene and CH3 molecules on top of different oxide surfaces. We employed different approximations to exchange and correlation within DFT, namely, the Perdew-Burke-Ernzerhof (PBE) GGA, (PBE)+U, and vdW density functionals [ DFT(vdW-DF/DF2/optPBE/optB86b/optB88)+U] as well as DFT-D2/D3(+U) methods of Grimme for the bulk calculations and optB86b-vdW(+U) and DFT-D2(+U) for the adsorption energy calculations. Our results highlight the importance of vdW interactions not only in the adsorption of molecules, but importantly also for the bulk properties. Although the vdW contribution in the adsorption of CH3 (as a chemisorption interaction) is less important compared to the adsorption of benzene (as a physisorption interaction), this contribution is not negligible. Also adsorption of benzene on ferryl/chromyl terminated surfaces shows an important chemisorption contribution in which the vdW interactions become less significant. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000382109300040 | Publication Date | 2016-07-27 | |
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 | 6 | Open Access | |
Notes | ; This work was supported by the Strategic Initiative Materials in Flanders (SIM). 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: 4.123 | ||
Call Number | UA @ lucian @ c:irua:135701 | Serial | 4311 | ||
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Author | Tit, N.; Al Ezzi, M.M.; Abdullah, H.M.; Yusupov, M.; Kouser, S.; Bahlouli, H.; Yamani, Z.H. | ||||
Title | Detection of CO2 using CNT-based sensors: Role of Fe catalyst on sensitivity and selectivity | Type | A1 Journal article | ||
Year | 2017 | Publication | Materials chemistry and physics | Abbreviated Journal | Mater Chem Phys |
Volume | 186 | Issue | 186 | Pages | 353-364 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The adsorption of CO2 on surfaces of graphene and carbon nanotubes (CNTs), decorated with Fe atoms, are investigated using the self-consistent-charge density-functional tight-binding (SCC-DFTB) method, neglecting the heat effects. Fe ad-atoms are more stable when they are dispersed on hollow sites. They introduce a large density of states at the Fermi level (N-F); where keeping such density low would help in gas sensing. Furthermore, the Fe ad-atom can weaken the C=O double bonds of the chemisorbed CO2 molecule, paving the way for oxygen atoms to drain more charges from Fe. Consequently, chemisorption of CO2 molecules reduces both N-F and the conductance while it enhances the sensitivity with the increasing gas dose. Conducting armchair CNTs (ac-CNTs) have higher sensitivity than graphene and semiconducting zigzag CNTs (zz-CNT5). Comparative study of sensitivity of ac-CNT-Fe composite towards various gases (e.g., O-2, N-2, H-2, H2O, CO and CO2) has shown high sensitivity and selectivity towards CO, CO2 and H2O gases. (C) 2016 Elsevier B.V. All rights reserved. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Lausanne | Editor | ||
Language | Wos | 000390621200044 | Publication Date | 2016-11-04 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0254-0584 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.084 | Times cited | 17 | Open Access | Not_Open_Access |
Notes | Approved | Most recent IF: 2.084 | |||
Call Number | UA @ lucian @ c:irua:140333 | Serial | 4465 | ||
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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. | ||||
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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 | 4520 | ||
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Author | Saniz, R.; Bekaert, J.; Partoens, B.; Lamoen, D. | ||||
Title | Structural and electronic properties of defects at grain boundaries in CuInSe2 | Type | A1 Journal article | ||
Year | 2017 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 19 | Issue | 19 | Pages | 14770-14780 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | We report on a first-principles study of the structural and electronic properties of a Sigma3 (112) grain boundary model in CuInSe2. The study focuses on a coherent, stoichiometry preserving, cation–Se terminated grain boundary, addressing the properties of the grain boundary as such, as well as the effect of well known defects in CuInSe2. We show that in spite of its apparent simplicity, such a grain boundary exhibits a very rich phenomenology, providing an explanation for several of the experimentally observed properties of grain boundaries in CuInSe2 thin films. In particular, we show that the combined effect of Cu vacancies and cation antisites can result in the observed Cu depletion with no In enrichment at the grain boundaries. Furthermore, Cu vacancies are unlikely to produce a hole barrier at the grain boundaries, but Na may indeed have such an effect. We find that Na-on-Cu defects will tend to form abundantly at the grain boundaries, and can provide a mechanism for the carrier depletion and/or type inversion experimentally reported. |
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Language | Wos | 000403327200059 | Publication Date | 2017-05-12 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 12 | Open Access | OpenAccess |
Notes | We thank B. Schoeters for his assistance running the GBstudio software. We acknowledge the financial support of FWO-Vlaanderen through project G.0150.13. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by FWO-Vlaanderen and the Flemish Government-department EWI. | Approved | Most recent IF: 4.123 | ||
Call Number | EMAT @ emat @ c:irua:143869 | Serial | 4577 | ||
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Author | Shirazi, M.; Bogaerts, A.; Neyts, E.C. | ||||
Title | A DFT study of H-dissolution into the bulk of a crystalline Ni(111) surface: a chemical identifier for the reaction kinetics | Type | A1 Journal article | ||
Year | 2017 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 19 | Issue | 19 | Pages | 19150-19158 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | In this study, we investigated the diffusion of H-atoms to the subsurface and their further diffusion into the bulk of a Ni(111) crystal by means of density functional theory calculations in the context of thermal and plasma-assisted catalysis. The H-atoms at the surface can originate from the dissociative adsorption of H2 or CH4 molecules, determining the surface H-coverage. When a threshold H-coverage is passed, corresponding to 1.00 ML for the crystalline Ni(111) surface, the surface-bound H-atoms start to diffuse to the subsurface. A similar threshold coverage is observed for the interstitial H-coverage. Once the interstitial sites are filled up with a coverage above 1.00 ML of H, dissolution of interstitial H-atoms to the layer below the interstitial sites will be initiated. Hence, by applying a high pressure or inducing a reactive plasma and high temperature, increasing the H-flux to the surface, a large amount of hydrogen can diffuse in a crystalline metal like Ni and can be absorbed. The formation of metal hydride may modify the entire reaction kinetics of the system. Equivalently, the H-atoms in the bulk can easily go back to the surface and release a large amount of heat. In a plasma process, H-atoms are formed in the plasma, and therefore the energy barrier for dissociative adsorption is dismissed, thus allowing achievement of the threshold coverage without applying a high pressure as in a thermal process. As a result, depending on the crystal plane and type of metal, a large number of H-atoms can be dissolved (absorbed) in the metal catalyst, explaining the high efficiency of plasma-assisted catalytic reactions. Here, the mechanism of H-dissolution is established as a chemical identifier for the investigation of the reaction kinetics of a chemical process. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000406334300034 | Publication Date | 2017-06-22 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 10 | Open Access | OpenAccess |
Notes | Financial support from the Reactive Atmospheric Plasma processIng – eDucation (RAPID) network, through the EU 7th Framework Programme (grant agreement no. 606889), is gratefully acknowledged. The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government department (EWI) and the Universiteit Antwerpen. | Approved | Most recent IF: 4.123 | ||
Call Number | PLASMANT @ plasmant @ c:irua:144794 | Serial | 4633 | ||
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