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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.
Address
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 (down) 4132
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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 (down) 4112
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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.
Address
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 (down) 4099
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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 (down) 4000
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Author Bekermann, D.; Gasparotto, A.; Barreca, D.; Devi, A.; Fischer, R.A.; Kete, M.; Štangar, U.L.; Lebedev, O.I.; Maccato, C.; Tondello, E.; Van Tendeloo, G.
Title ZnO nanorod arrays by plasma-enhanced CVD for light-activated functional applications Type A1 Journal article
Year 2010 Publication ChemPhysChem : a European journal of chemical physics and physical chemistry Abbreviated Journal Chemphyschem
Volume 11 Issue 11 Pages 2337-2340
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Switch of the surface properties: Supported ZnO nanorod arrays with tailored roughness and aspect ratios are successfully synthesized by plasma-enhanced chemical vapor deposition. Such nanostructures exhibit significant superhydrophilic and photocatalytic properties tunable as a function of their morphological organization (see picture). This renders them promising building blocks for the fabrication of stimuli-responsive materials.
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000281061500008 Publication Date 2010-06-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1439-4235;1439-7641; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.075 Times cited 38 Open Access
Notes Esteem 026019 Approved Most recent IF: 3.075; 2010 IF: 3.340
Call Number UA @ lucian @ c:irua:84594 Serial (down) 3935
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Author Cornil, D.; Li, H.; Wood, C.; Pourtois, G.; Bredas, J.-L.; Cornil, J.
Title Work-function modification of Au and Ag surfaces upon deposition of self-assembled monolayers : influence of the choice of the theoretical approach and the thiol decomposition scheme Type A1 Journal article
Year 2013 Publication ChemPhysChem : a European journal of chemical physics and physical chemistry Abbreviated Journal Chemphyschem
Volume 14 Issue 13 Pages 2939-2946
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We have characterized theoretically the work-function modifications of the (111) surfaces of gold and silver upon deposition of self-assembled monolayers based on methanethiol and trifluoromethanethiol. A comparative analysis is made between the experimental results and those obtained from two widely used approaches based on density functional theory. The contributions to the total work-function modifications are estimated on the basis of two decomposition schemes of the thiol molecules that have been proposed in the literature. The contributions are found to differ significantly between the two approaches, as do the corresponding adsorption energies.
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000324316000014 Publication Date 2013-07-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1439-4235; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.075 Times cited 9 Open Access
Notes Approved Most recent IF: 3.075; 2013 IF: 3.360
Call Number UA @ lucian @ c:irua:112278 Serial (down) 3923
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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
Address
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 (down) 3830
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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.
Address
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 (down) 3807
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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);
Abstract
Address
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 (down) 3634
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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.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000291478400002 Publication Date 2011-05-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0009-2614; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.815 Times cited 14 Open Access
Notes Approved Most recent IF: 1.815; 2011 IF: 2.337
Call Number UA @ lucian @ c:irua:90453 Serial (down) 3625
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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.
Address
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 (down) 3595
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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.
Address
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 (down) 3592
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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.
Address
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 (down) 3578
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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)
Abstract
Address
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 (down) 3525
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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.
Address
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 (down) 3411
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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)
Abstract
Address
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 (down) 3381
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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.
Address
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 (down) 3377
Permanent link to this record
 
 
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.
Address
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 (down) 3336
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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)
Abstract
Address
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 (down) 3326
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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)
Abstract
Address
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 (down) 3320
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Author Verheijen, M.A.; Meekes, H.; Meijer, G.; Bennema, P.; de Boer, J.L.; van Smaalen, S.; Van Tendeloo, G.; Amelinckx, S.; Muto, S.; van Landuyt, J.
Title The structure of different phases of pure C70 crystals Type A1 Journal article
Year 1992 Publication Chemical physics Abbreviated Journal Chem Phys
Volume 166 Issue Pages 287-297
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos A1992JQ46300026 Publication Date 2002-07-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0301-0104; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.652 Times cited 168 Open Access
Notes Approved PHYSICS, APPLIED 28/145 Q1 #
Call Number UA @ lucian @ c:irua:4104 Serial (down) 3309
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Author Slanina, Z.; Martin, J.M.L.; François, J.P.; Gijbels, R.
Title The structure, energetics, and harmonic vibrations of B3N Type A1 Journal article
Year 1993 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume 201 Issue Pages 54-58
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos A1993KF37900010 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 20 Open Access
Notes Approved PHYSICS, APPLIED 28/145 Q1 #
Call Number UA @ lucian @ c:irua:6145 Serial (down) 3302
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Author Martin, J.M.L.; François, J.P.; Gijbels, R.; Almlöf, J.
Title Structure and infrared spectroscopy of the C11 molecule Type A1 Journal article
Year 1991 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume 187 Issue Pages 367-386
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos A1991GX46000005 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 42 Open Access
Notes Approved
Call Number UA @ lucian @ c:irua:718 Serial (down) 3281
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Author Euan-Diaz, E.; Herrera-Velarde, S.; Misko, V.R.; Peeters, F.M.; Castaneda-Priego, R.
Title Structural transitions and long-time self-diffusion of interacting colloids confined by a parabolic potential Type A1 Journal article
Year 2015 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 142 Issue 142 Pages 024902
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We report on the ordering and dynamics of interacting colloidal particles confined by a parabolic potential. By means of Brownian dynamics simulations, we find that by varying the magnitude of the trap stiffness, it is possible to control the dimension of the system and, thus, explore both the structural transitions and the long-time self-diffusion coefficient as a function of the degree of confinement. We particularly study the structural ordering in the directions perpendicular and parallel to the confinement. Further analysis of the local distribution of the first-neighbors layer allows us to identify the different structural phases induced by the parabolic potential. These results are summarized in a structural state diagram that describes the way in which the colloidal suspension undergoes a structural re-ordering while increasing the confinement. To fully understand the particle dynamics, we take into account hydrodynamic interactions between colloids; the parabolic potential constricts the available space for the colloids, but it does not act on the solvent. Our findings show a non-linear behavior of the long-time self-diffusion coefficient that is associated to the structural transitions induced by the external field. (C) 2015 AIP Publishing LLC.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000348129700053 Publication Date 2015-01-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606;1089-7690; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.965 Times cited 7 Open Access
Notes ; This work was partially supported by the “Odysseus” Program of the Flemish Government, the Flemish Science Foundation (FWO-Vl), PIFI 3.4 – PROMEP, and CONACyT (Grant Nos. 61418/2007, 102339/2008, Ph.D. scholarship 230171/2010). R.C.-P. also acknowledges financial support provided by the Marcos Moshinsky fellowship 2013-2014. The authors also thank to the General Coordination of Information and Communications Technologies (CGSTIC) at Cinvestav for providing HPC resources on the Hybrid Cluster Super-computer Xiuhcoatl, which have contributed partially to the research results reported in this paper. ; Approved Most recent IF: 2.965; 2015 IF: 2.952
Call Number c:irua:123832 Serial (down) 3267
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Author Massobrio, C.; Djimbi, D.M.; Matsubara, M.; Scipioni, R.; Boero, M.
Title Stability of Ge12C48 and Ge20C40 heterofullerenes : a first principles molecular dynamics study Type A1 Journal article
Year 2013 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume 556 Issue Pages 163-167
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract By using first-principles molecular dynamics, we address the issue of structural stability for the C-60 Ge-m(m) family of doped heterofullerenes through a set of calculations targeting C48Ge12 and C40Ge20. Three kinds of theoretical tools are employed: (a) static structural optimization, (b) a bonding analysis based on localized orbitals (Wannier wavefunctions and centers) and (c) first-principles molecular dynamics at finite temperature. This latter tool allows concluding that the segregated form of C40Ge20 is less stable than its Si-based counterpart. However, the non-segregated forms of C40Ge20 and C40Si20 have comparable stabilities at finite temperatures. (C) 2012 Elsevier B. V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000313644100032 Publication Date 2012-11-28
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 3 Open Access
Notes Approved Most recent IF: 1.815; 2013 IF: 1.991
Call Number UA @ lucian @ c:irua:110085 Serial (down) 3132
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Author Schoeters, B.; Neyts, E.C.; Khalilov, U.; Pourtois, G.; Partoens, B.
Title Stability of Si epoxide defects in Si nanowires : a mixed reactive force field/DFT study Type A1 Journal article
Year 2013 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 15 Issue 36 Pages 15091-15097
Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Modeling the oxidation process of silicon nanowires through reactive force field based molecular dynamics simulations suggests that the formation of Si epoxide defects occurs both at the Si/SiOx interface and at the nanowire surface, whereas for flat surfaces, this defect is experimentally observed to occur only at the interface as a result of stress. In this paper, we argue that the increasing curvature stabilizes the defect at the nanowire surface, as suggested by our density functional theory calculations. The latter can have important consequences for the opto-electronic properties of thin silicon nanowires, since the epoxide induces an electronic state within the band gap. Removing the epoxide defect by hydrogenation is expected to be possible but becomes increasingly difficult with a reduction of the diameter of the nanowires.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000323520600029 Publication Date 2013-07-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076;1463-9084; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited 3 Open Access
Notes ; BS gratefully acknowledges financial support of the IWT, Institute for the Promotion of Innovation by Science and Technology in Flanders, via the SBO project “SilaSol”. This work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish government and the Universiteit Antwerpen. ; Approved Most recent IF: 4.123; 2013 IF: 4.198
Call Number UA @ lucian @ c:irua:110793 Serial (down) 3130
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Author Bittencourt, C.; van Lier, G.; Ke, X.; Suarez-Martinez, I.; Felten, A.; Ghijsen, J.; Van Tendeloo, G.; Ewels, C.O.
Title Spectroscopy and defect identification for fluorinated carbon nanotubes Type A1 Journal article
Year 2009 Publication ChemPhysChem : a European journal of chemical physics and physical chemistry Abbreviated Journal Chemphyschem
Volume 10 Issue 6 Pages 920-925
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Multi-wall carbon nanotubes (MWCNTs) were exposed to a CF4 radio-frequency (rf) plasma. High-resolution photoelectron spectroscopy shows that the treatment effectively grafts fluorine atoms onto the MWCNTs, altering the valence electronic states. Fluorine surface concentration can be tuned by varying the exposure time. Evaporation of gold onto MWCNTs is used to mark active site formation. High-resolution transmission electron microscopy coupled with density functional theory (DFT) modelling is used to characterise the surface defects formed, indicating that the plasma treatment does not etch the tube surface. We suggest that this combination of theory and microscopy of thermally evaporated gold atoms onto the CNT surface may be a powerful approach to characterise both surface defect density as well as defect type.
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000265469200011 Publication Date 2009-03-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1439-4235;1439-7641; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.075 Times cited 14 Open Access
Notes Iuap; Fwo Approved Most recent IF: 3.075; 2009 IF: 3.453
Call Number UA @ lucian @ c:irua:77315 Serial (down) 3073
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Author Titantah, J.T.; Pierleoni, C.; Ryckaert, J.-P.
Title Single chain elasticity and thermoelasticity of polyethylene Type A1 Journal article
Year 2002 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 117 Issue 19 Pages 9028-9036
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Single-chain elasticity of polyethylene at theta point up to 90% of stretching with respect to its contour length is computed by Monte Carlo simulation of an atomistic model in continuous space. The elasticity law together with the free-energy and the internal energy variations with stretching are found to be very well represented by the wormlike chain model up to 65% of the chain elongation, provided the persistence length is treated as a temperature-dependent parameter. Beyond this value of elongation simple ideal chain models are not able to describe the Monte Carlo data in a thermodynamic consistent way. This study reinforces the use of the wormlike chain model to interpret experimental data on the elasticity of synthetic polymers in the finite extensibility regime, provided the chain is not yet in its fully stretched regime. Specific solvent effects on the elasticity law and the partition between energetic and entropic contributions to single chain elasticity are investigated. (C) 2002 American Institute of Physics.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000178934700046 Publication Date 2002-10-31
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 5 Open Access
Notes Approved Most recent IF: 2.965; 2002 IF: 2.998
Call Number UA @ lucian @ c:irua:103862 Serial (down) 3018
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Author Hermans, I.; Breynaert, E.; Poelman, H.; de Gryse, R.; Liang, D.; Van Tendeloo, G.; Maes, A.; Peeters, J.; Jacobs, P.
Title Silica-supported chromium oxide: colloids as building blocks Type A1 Journal article
Year 2007 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 9 Issue 39 Pages 5382-5386
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000249925500022 Publication Date 2007-10-03
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; 2007 IF: 3.343
Call Number UA @ lucian @ c:irua:66752 Serial (down) 3000
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Author Michel, K.H.
Title Sequence of orientational phase transitions in solid C60 Type A1 Journal article
Year 1992 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume 193 Issue Pages 478-480
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos A1992HZ32900006 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 14 Open Access
Notes Approved MATERIALS SCIENCE, MULTIDISCIPLINARY 96/271 Q2 #
Call Number UA @ lucian @ c:irua:2971 Serial (down) 2985
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