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Author Martin, J.M.L.; François, J.P.; Gijbels, R.
Title The rotational partition function of the symmetric top and the effect of K doubling thereon Type A1 Journal article
Year 1991 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume 187 Issue Pages 375-386
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 A1991GX46000006 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 6 Open Access
Notes Approved MATERIALS SCIENCE, MULTIDISCIPLINARY 38/271 Q1 # METALLURGY & METALLURGICAL ENGINEERING 2/73 Q1 #
Call Number UA @ lucian @ c:irua:713 Serial (down) 2931
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Author Felten, A.; Suarez-Martinez, I.; Ke, X.; Van Tendeloo, G.; Ghijsen, J.; Pireaux, J.-J.; Drube, W.; Bittencourt, C.; Ewels, C.P.
Title The role of oxygen at the interface between titanium and 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 11 Pages 1799-1804
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract We study the interface between carbon nanotubes (CNTs) and surface-deposited titanium using electron microscopy and photoemission spectroscopy, supported by density functional calculations. Charge transfer from the Ti atoms to the nanotube and carbide formation is observed at the interface which indicates strong interaction. Nevertheless, the presence of oxygen between the Ti and the CNTs significantly weakens the Ti-CNT interaction. Ti atoms at the surface will preferentially bond to oxygenated sites. Potential sources of oxygen impurities are examined, namely oxygen from any residual atmosphere and pre-existing oxygen impurities on the nanotube surface, which we enhance through oxygen plasma surface pre-treatment. Variation in literature data concerning Ohmic contacts between Ti and carbon nanotubes is explained via sample pre-treatment and differing vacuum levels, and we suggest improved treatment routes for reliable Schottky barrier-free Ti-nanotube contact formation.
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000268817800015 Publication Date 2009-05-26
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 Pai Approved Most recent IF: 3.075; 2009 IF: 3.453
Call Number UA @ lucian @ c:irua:77939 Serial (down) 2918
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Author Çakir, D.; Kecik, D.; Sahin, H.; Durgun, E.; Peeters, F.M.
Title Realization of a p-n junction in a single layer boron-phosphide Type A1 Journal article
Year 2015 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 17 Issue 17 Pages 13013-13020
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Two-dimensional (2D) materials have attracted growing interest due to their potential use in the next generation of nanoelectronic and optoelectronic applications. On the basis of first-principles calculations based on density functional theory, we first investigate the electronic and mechanical properties of single layer boron phosphide (h-BP). Our calculations show that h-BP is a mechanically stable 2D material with a direct band gap of 0.9 eV at the K-point, promising for both electronic and optoelectronic applications. We next investigate the electron transport properties of a p-n junction constructed from single layer boron phosphide (h-BP) using the non-equilibrium Green's function formalism. The n-and p-type doping of BP are achieved by substitutional doping of B with C and P with Si, respectively. C(Si) substitutional doping creates donor (acceptor) states close to the conduction (valence) band edge of BP, which are essential to construct an efficient p-n junction. By modifying the structure and doping concentration, it is possible to tune the electronic and transport properties of the p-n junction which exhibits not only diode characteristics with a large current rectification but also negative differential resistance (NDR). The degree of NDR can be easily tuned via device engineering.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000354195300065 Publication Date 2015-04-16
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 104 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl), the Methusalem foundation of the Flemish government and the Bilateral program FWO-TUBITAK (under the Project No. 113T050) between Flanders and Turkey. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. D.C. is supported by a FWO Pegasus-short Marie Curie Fellowship. H.S. is supported by a FWO Pegasus Marie Curie-long Fellowship. E.D. acknowledges support from Bilim Akademisi – The Science Academy, Turkey under the BAGEP program. ; Approved Most recent IF: 4.123; 2015 IF: 4.493
Call Number c:irua:126394 Serial (down) 2835
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Author Armelao, L.; Barreca, D.; Bottaro, G.; Gasparotto, A.; Maccato, C.; Tondello, E.; Lebedev, O.I.; Turner, S.; Van Tendeloo, G.; Štangar, U.L.
Title Rational design of Ag/TiO2 nanosystems by a combined RF-sputtering/sol-gel approach Type A1 Journal article
Year 2009 Publication ChemPhysChem : a European journal of chemical physics and physical chemistry Abbreviated Journal Chemphyschem
Volume 10 Issue 18 Pages 3249-3259
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The present work is devoted to the preparation of Ag/TiO2 nanosystems by an original synthetic strategy, based on the radio-frequency (RF) sputtering of silver particles on titania-based xerogels prepared by the sol-gel (SG) route. This approach takes advantage of the synergy between the microporous xerogel structure and the infiltration power characterizing RF-sputtering, whose combination enables the obtainment of a tailored dispersion of Ag-containing particles into the titania matrix. In addition, the systems chemico-physical features can be tuned further through proper ex situ thermal treatments in air at 400 and 600 °C. The synthesized composites are extensively characterized by the joint use of complementary techniques, that is, X-ray photoelectron and X-ray excited Auger electron spectroscopies (XPS, XE-AES), secondary ion mass spectrometry (SIMS), glancing incidence X-ray diffraction (GIXRD), field emission scanning electron microscopy (FE-SEM), transmission electron microscopy (TEM), electron diffraction (ED), high-angle annular dark field scanning TEM (HAADF-STEM), energy-filtered TEM (EF-TEM) and optical absorption spectroscopy. Finally, the photocatalytic performances of selected samples in the decomposition of the azo-dye Plasmocorinth B are preliminarily investigated. The obtained results highlight the possibility of tailoring the system characteristics over a broad range, directly influencing their eventual functional properties.
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000273410600015 Publication Date 2009-10-30
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 56 Open Access
Notes Esteem 026019 Approved Most recent IF: 3.075; 2009 IF: 3.453
Call Number UA @ lucian @ c:irua:80561 Serial (down) 2811
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Author Brito, B.G.A.; Hai, G.-Q.; Teixeira Rabelo, J.N.; Cândido, L.
Title A quantum Monte Carlo study on electron correlation in all-metal aromatic clusters MAl4 – (M = Li, Na, K, Rb, Cu, Ag and Au) Type A1 Journal article
Year 2014 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 16 Issue 18 Pages 8639-8645
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Using fixed-node diffusion quantum Monte Carlo (FN-DMC) simulation we investigate the electron correlation in all-metal aromatic clusters MAl4- (with M = Li, Na, K, Rb, Cu, Ag and Au). The electron detachment energies and electron affinities of the clusters are obtained. The vertical electron detachment energies obtained from the FN-DMC calculations are in very good agreement with the available experimental results. Calculations are also performed within the Hartree-Fock approximation, density-functional theory (DFT), and the couple-cluster (CCSD(T)) method. From the obtained results, we analyse the impact of the electron correlation effects in these bimetallic clusters and find that the correlation of the valence electrons contributes significantly to the detachment energies and electron affinities, varying between 20% and 50% of their total values. Furthermore, we discuss the electron correlation effects on the stability of the clusters as well as the accuracy of the DFT and CCSD(T) calculations in the present systems.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000334602900052 Publication Date 2014-03-21
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 10 Open Access
Notes ; This research was supported by CNPq, FAPESP and FAPEG (Brazil). ; Approved Most recent IF: 4.123; 2014 IF: 4.493
Call Number UA @ lucian @ c:irua:117247 Serial (down) 2781
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Author Colomer, J.-F.; Piedigrosso, P.; Willems, I.; Journet, C.; Bernier, P.; Van Tendeloo, G.; Fonseca, A.; Nagy, J.B.
Title Purification of catalytically produced multi-wall nanotubes Type A1 Journal article
Year 1998 Publication Journal of the Chemical Society : Faraday transactions: physical chemistry and chemical physics Abbreviated Journal J Chem Soc Faraday T
Volume 94 Issue Pages 3753-3758
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000077634100034 Publication Date 2002-07-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0956-5000;1364-5455; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 92 Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:25685 Serial (down) 2740
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Author Pierard, N.; Fonseca, A.; Konya, Z.; Willems, I.; Van Tendeloo, G.; Nagy, J.B.
Title Production of short carbon nanotubes with open tips by ball milling Type A1 Journal article
Year 2001 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume 335 Issue Pages 1-8
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000167018700001 Publication Date 2002-10-31
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 203 Open Access
Notes Approved Most recent IF: 1.815; 2001 IF: 2.364
Call Number UA @ lucian @ c:irua:54774 Serial (down) 2725
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Author Piedigrosso, P.; Konya, Z.; Colomer, J.-F.; Fonseca, A.; Van Tendeloo, G.; Nagy, J.B.
Title Production of differently shaped multi-wall carbon nanotubes using various cobalt supported catalysts Type A1 Journal article
Year 2000 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 2 Issue 1 Pages 163-170
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Catalytic synthesis and transmission electron microscopy (TEM) of multi-wall carbon nanotubes are presented. Silica, zeolite and alumina supported cobalt catalysts were prepared by different methods (impregnation and ion-adsorption precipitation) and were used to produce nanotubes. The synthesis was carried out in a fixed bed flow reactor and the process was optimized in order to produce carbon nanotubes on a gram scale. The influence of various parameters such as the method of catalyst preparation, the nature of the support, cobalt concentration and reaction conditions on the formation of nanotubes was investigated. The carbon deposits were measured and the quality of nanotubes was determined by low and high resolution TEM. Multi-wall straight and coiled nanotubes were found to be fairly regular with an average inner (outer) diameter of 4-7 nm (8-23 nm) and with lengths up to 0.1 mm.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000084333800025 Publication Date 2002-07-26
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 53 Open Access
Notes Approved Most recent IF: 4.123; 2000 IF: 1.653
Call Number UA @ lucian @ c:irua:102889 Serial (down) 2723
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Author Sliem, M.A.; Turner, S.; Heeskens, D.; Kalidindi, S.B.; Van Tendeloo, G.; Muhler, M.; Fischer, R.A.
Title Preparation, microstructure characterization and catalytic performance of Cu/ZnO and ZnO/Cu composite nanoparticles for liquid phase methanol synthesis Type A1 Journal article
Year 2012 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 14 Issue 22 Pages 8170-8178
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Stearate@Cu/ZnO nanocomposite particles with molar ratios of ZnO ∶ Cu = 2 and 5 are synthesized by reduction of the metalorganic Cu precursor [Cu{(OCH(CH3)CH2N(CH3)2)}2] in the presence of stearate@ZnO nanoparticles. In the case of ZnO ∶ Cu = 5, high-angle annular dark field-scanning transmission electron microscopy (HAADF-STEM) combined with electron-energy-loss-spectroscopy (EELS) as well as attenuated total reflection Fourier transform infrared (ATR-IR) spectroscopy are used to localize the small amount of Cu deposited on the surface of 35 nm sized stearate@ZnO particles. For ZnO ∶ Cu = 2, the microstructure of the nanocomposites after catalytic activity testing is characterized by HAADF-STEM techniques. This reveals the construction of large Cu nanoparticles (2050 nm) decorated by small ZnO nanoparticles (35 nm). The catalytic activity of both composites for the synthesis of methanol from syn gas is evaluated.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000304102200033 Publication Date 2012-04-16
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 16 Open Access
Notes Fwo Approved Most recent IF: 4.123; 2012 IF: 3.829
Call Number UA @ lucian @ c:irua:98377 Serial (down) 2702
Permanent link to this record
 
 
Author Martin, J.M.L.; François, J.P.; Gijbels, R.
Title Potential energy surface of B4 and the total atomization energies of B2, B3 and B4 Type A1 Journal article
Year 1992 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume 189 Issue 6 Pages 529-536
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 A1992HF18100008 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 50 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:4193 Serial (down) 2685
Permanent link to this record
 
 
Author Bittencourt, C.; Hecq, M.; Felten, A.; Pireaux, J.J.; Ghijsen, J.; Felicissimo, M.P.; Rudolf, P.; Drube, W.; Ke, X.; Van Tendeloo, G.
Title Platinumcarbon nanotube interaction Type A1 Journal article
Year 2008 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume 462 Issue 4/6 Pages 260-264
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The interaction between evaporated Pt and pristine or oxygen-plasma-treated multiwall carbon nanotubes (CNTs) is investigated. Pt is found to nucleate at defect sites, whether initially present or introduced by oxygen plasma treatment. The plasma treatment induces a uniform dispersion of Pt nanoparticles at the CNT surface. The absence of additional features in the C 1s core level spectrum indicates that no mixed PtC phase is formed. The formation of COPt bonds at the cluster-CNT interface is suggested to reduce the electronic interaction between Pt nanoparticles and the CNT surface.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000258830900025 Publication Date 2008-07-30
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 62 Open Access
Notes Pai Approved Most recent IF: 1.815; 2008 IF: 2.169
Call Number UA @ lucian @ c:irua:76489 Serial (down) 2652
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Author Adjizian, J.J.; De Marco, P.; Suarez-Martinez, I.; El Mel, A.A.; Snyders, R.; Gengler, R.Y.N.; Rudolf, P.; Ke, X.; Van Tendeloo, G.; Bittencourt, C.; Ewels, C.P.;
Title Platinum and palladium on carbon nanotubes : experimental and theoretical studies Type A1 Journal article
Year 2013 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume 571 Issue Pages 44-48
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Pristine and oxygen plasma functionalised carbon nanotubes (CNTs) were studied after the evaporation of Pt and Pd atoms. High resolution transmission electron microscopy shows the formation of metal nanoparticles at the CNT surface. Oxygen functional groups grafted by the plasma functionalization act as nucleation sites for metal nanoparticles. Analysis of the C1s core level spectra reveals that there is no covalent bonding between the Pt or Pd atoms and the CNT surface. Unlike other transition metals such as titanium and copper, neither Pd nor Pt show strong oxygen interaction or surface oxygen scavenging behaviour.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000319109900007 Publication Date 2013-04-06
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 23 Open Access
Notes Countatoms; Cost Approved Most recent IF: 1.815; 2013 IF: 1.991
Call Number UA @ lucian @ c:irua:108706 Serial (down) 2650
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Author Amini, M.N.; Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B.
Title The origin of p-type conductivity in ZnM2O4 (M = Co, Rh, Ir) spinels Type A1 Journal article
Year 2014 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 16 Issue 6 Pages 2588-2596
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract ZnM2O4 (M = Co, Rh, Ir) spinels are considered as a class of potential p-type transparent conducting oxides (TCOs). We report the formation energy of acceptor-like defects using first principles calculations with an advanced hybrid exchange-correlation functional (HSE06) within density functional theory (DFT). Due to the discrepancies between the theoretically obtained band gaps with this hybrid functional and the – scattered – experimental results, we also perform GW calculations to support the validity of the description of these spinels with the HSE06 functional. The considered defects are the cation vacancy and antisite defects, which are supposed to be the leading source of disorder in the spinel structures. We also discuss the band alignments in these spinels. The calculated formation energies indicate that the antisite defects ZnM (Zn replacing M, M = Co, Rh, Ir) and VZn act as shallow acceptors in ZnCo2O4, ZnRh2O4 and ZnIr2O4, which explains the experimentally observed p-type conductivity in those systems. Moreover, our systematic study indicates that the ZnIr antisite defect has the lowest formation energy in the group and it corroborates the highest p-type conductivity reported for ZnIr2O4 among the group of ZnM2O4 spinels. To gain further insight into factors affecting the p-type conductivity, we have also investigated the formation of localized small polarons by calculating the self-trapping energy of the holes.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000329926700040 Publication Date 2013-12-03
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 47 Open Access
Notes Fwo; Goa; Hercules Approved Most recent IF: 4.123; 2014 IF: 4.493
Call Number UA @ lucian @ c:irua:114829 Serial (down) 2525
Permanent link to this record
 
 
Author Verberck, B.; Vliegenthart, G.A.; Gompper, G.
Title Orientational ordering in solid C60 fullerene-cubane Type A1 Journal article
Year 2009 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 130 Issue 15 Pages 154510,1-154510,14
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We study the structure and phase behavior of fullerene-cubane C60·C8H8 by Monte Carlo simulation. Using a simple potential model capturing the icosahedral and cubic symmetries of its molecular constituents, we reproduce the experimentally observed phase transition from a cubic to an orthorhombic crystal lattice and the accompanying rotational freezing of the C60 molecules. We elaborate a scheme to identify the low-temperature orientations of individual molecules and to detect a pattern of orientational ordering similar to the arrangement of C60 molecules in solid C60. Our configuration of orientations supports a doubled periodicity along one of the crystal axes.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000265486300036 Publication Date 2009-04-22
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 8 Open Access
Notes Approved Most recent IF: 2.965; 2009 IF: 3.093
Call Number UA @ lucian @ c:irua:77258 Serial (down) 2519
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Author Verberck, B.; Okazaki, T.; Tarakina, N.V.
Title Ordered and disordered packing of coronene molecules in carbon nanotubes Type A1 Journal article
Year 2013 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 15 Issue 41 Pages 18108-18114
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Monte Carlo simulations of coronene molecules in single-walled carbon nanotubes (SWCNTs) and dicoronylene molecules in SWCNTs are performed. Depending on the diameter D of the encapsulating SWCNT, regimes favoring the formation of ordered, one-dimensional (1D) stacks of tilted molecules (D <= 1.7 nm for coronene@SWCNT, 1.5 nm <= D <= 1.7 nm for dicoronylene@SWCNT) and regimes with disordered molecular arrangements and increased translational mobilities enabling the thermally induced polymerization of neighboring molecules resulting in the formation of graphene nanoribbons (GNRs) are observed. The results show that the diameter of the encapsulating nanotube is a crucial parameter for the controlled synthesis of either highly ordered 1D structures or GNR precursors.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000325400600045 Publication Date 2013-09-05
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 9 Open Access
Notes ; B.V. is a Postdoctoral Fellow of the Research Foundation Flanders (FWO-VI). N.V.T. acknowledges funding by the Bavarian Ministry of Sciences, Research and the Arts. ; Approved Most recent IF: 4.123; 2013 IF: 4.198
Call Number UA @ lucian @ c:irua:112212 Serial (down) 2502
Permanent link to this record
 
 
Author Bal, K.M.; Neyts, E.C.
Title On the time scale associated with Monte Carlo simulations Type A1 Journal article
Year 2014 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 141 Issue 20 Pages 204104
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Uniform-acceptance force-bias Monte Carlo (fbMC) methods have been shown to be a powerful technique to access longer timescales in atomistic simulations allowing, for example, phase transitions and growth. Recently, a new fbMC method, the time-stamped force-bias Monte Carlo (tfMC) method, was derived with inclusion of an estimated effective timescale; this timescale, however, does not seem able to explain some of the successes the method. In this contribution, we therefore explicitly quantify the effective timescale tfMC is able to access for a variety of systems, namely a simple single-particle, one-dimensional model system, the Lennard-Jones liquid, an adatom on the Cu(100) surface, a silicon crystal with point defects and a highly defected graphene sheet, in order to gain new insights into the mechanisms by which tfMC operates. It is found that considerable boosts, up to three orders of magnitude compared to molecular dynamics, can be achieved for solid state systems by lowering of the apparent activation barrier of occurring processes, while not requiring any system-specific input or modifications of the method. We furthermore address the pitfalls of using the method as a replacement or complement of molecular dynamics simulations, its ability to explicitly describe correct dynamics and reaction mechanisms, and the association of timescales to MC simulations in general.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000345641400005 Publication Date 2014-11-26
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 26 Open Access
Notes Approved Most recent IF: 2.965; 2014 IF: 2.952
Call Number UA @ lucian @ c:irua:120667 Serial (down) 2459
Permanent link to this record
 
 
Author Martin, J.M.L.; François, J.P.; Gijbels, R.
Title On the structure, stability and infrared spectrum of B2N, B2N+, B2N-, BO, B2O and B2N2 Type A1 Journal article
Year 1992 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume 193 Issue 4 Pages 243-250
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 A1992HZ32800007 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 no
Call Number UA @ lucian @ c:irua:4194 Serial (down) 2455
Permanent link to this record
 
 
Author Slanina, Z.; Martin, J.M.L.; François, J.P.; Gijbels, R.
Title On the relative stabilities of the linear and triangular forms of B3N Type A1 Journal article
Year 1993 Publication Chemical physics Abbreviated Journal Chem Phys
Volume 178 Issue Pages 77-82
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 A1993MP94200006 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 9 Open Access
Notes Approved CHEMISTRY, MULTIDISCIPLINARY 65/163 Q2 # CRYSTALLOGRAPHY 10/26 Q2 #
Call Number UA @ lucian @ c:irua:6150 Serial (down) 2453
Permanent link to this record
 
 
Author Proost, J.; Blaffart, F.; Turner, S.; Idrissi, H.
Title On the Origin of Damped Electrochemical Oscillations at Silicon Anodes (Revisited) Type A1 Journal article
Year 2014 Publication ChemPhysChem : a European journal of chemical physics and physical chemistry Abbreviated Journal Chemphyschem
Volume 15 Issue 14 Pages 3116-3124
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Electrochemical oscillations accompanying the formation of anodic silica have been shown in the past to be correlated with rather abrupt changes in the mechanical stress state of the silica film, commonly associated with some kind of fracture or porosification of the oxide. To advance the understanding on the origin of such oscillations in fluoride-free electrolytes, we have revisited a seminal experiment reported by Lehmann almost two decades ago. We thereby demonstrate that the oscillations are not stress-induced, and do not originate from a morphological transformation of the oxide in the course of anodisation. Alternatively, the mechanical features accompanying the oscillations can be explained by a partial relaxation of the field-induced electrostrictive stress. Furthermore, our observations suggest that the oscillation mechanism more likely results from a periodic depolarisation of the anodic silica.
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000342770500029 Publication Date 2014-08-27
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 5 Open Access
Notes Approved Most recent IF: 3.075; 2014 IF: 3.419
Call Number UA @ lucian @ c:irua:121086 Serial (down) 2444
Permanent link to this record
 
 
Author Shariat, M.; Shokri, B.; Neyts, E.C.
Title On the low-temperature growth mechanism of single walled carbon nanotubes in plasma enhanced chemical vapor deposition Type A1 Journal article
Year 2013 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume 590 Issue Pages 131-135
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Despite significant progress in single walled carbon nanotube (SWCNT) production by plasma enhanced chemical vapor deposition (PECVD), the growth mechanism in this method is not clearly understood. We employ reactive molecular dynamics simulations to investigate how plasma-based deposition allows growth at low temperature. We first investigate the SWCNT growth mechanism at low and high temperatures under conditions similar to thermal CVD and PECVD. We then show how ion bombardment during the nucleation stage increases the carbon solubility in the catalyst at low temperature. Finally, we demonstrate how moderate energy ions sputter amorphous carbon allowing for SWCNT growth at 500 K. (C) 2013 Elsevier B. V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000327721000024 Publication Date 2013-10-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0009-2614; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.815 Times cited 14 Open Access
Notes Approved Most recent IF: 1.815; 2013 IF: 1.991
Call Number UA @ lucian @ c:irua:112775 Serial (down) 2439
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Author Martin, J.M.L.; François, J.P.; Gijbels, R.
Title On the heat formation of C8 and higher carbon clusters (letter to the editor) Type A1 Journal article
Year 1991 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 95 Issue Pages 9420-9421
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos A1991GV82500076 Publication Date 0000-00-00
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 2.952 Times cited 27 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:719 Serial (down) 2437
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Author Martin, J.M.L.; François, J.P.; Gijbels, R.
Title On the effect of centrifugal stretching on the rotational partition function of an asymmetric top Type A1 Journal article
Year 1991 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 95 Issue Pages 8374-8389
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos A1991GR66500062 Publication Date 0000-00-00
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 2.952 Times cited 12 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:716 Serial (down) 2434
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Author Bittencourt, C.; Ke, X.; Van Tendeloo, G.; Tagmatarchis, N.; Guttmann, P.
Title NEXAFS spectromicroscopy of suspended carbon nanohorns Type A1 Journal article
Year 2013 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume 587 Issue Pages 85-87
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract We demonstrate that near-edge X-ray-absorption fine-structure spectroscopy combined with full-field transmission X-ray microscopy can be used to study the electronic structure of suspended carbon nanohorns. Based on reports of electronic structure calculations additional spectral features observed in the π region of the NEXAFS spectrum recorded on the carbon nanohorns were associated to the presence of the pentagonal rings and the folding of the graphene sheet.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000326104500016 Publication Date 2013-09-18
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 4 Open Access
Notes Fp7; Countatoms; Approved Most recent IF: 1.815; 2013 IF: 1.991
Call Number UA @ lucian @ c:irua:111592 Serial (down) 2339
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Author Bekaert, J.; Saniz, R.; Partoens, B.; Lamoen, D.
Title Native point defects in CuIn1-xGaxSe2 : hybrid density functional calculations predict the origin of p- and n-type conductivity Type A1 Journal article
Year 2014 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 16 Issue 40 Pages 22299-22308
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract We have performed a first-principles study of the p- and n-type conductivity in CuIn1−xGaxSe2 due to native point defects, based on the HSE06 hybrid functional. Band alignment shows that the band gap becomes larger with x due to the increasing conduction band minimum, rendering it hard to establish n-type conductivity in CuGaSe2. From the defect formation energies, we find that In/GaCu is a shallow donor, while VCu, VIn/Ga and CuIn/Ga act as shallow acceptors. Using the total charge neutrality of ionized defects and intrinsic charge carriers to determine the Fermi level, we show that under In-rich growth conditions InCu causes strongly n-type conductivity in CuInSe2. Under increasingly In-poor growth conditions, the conductivity type in CuInSe2 alters to p-type and compensation of the acceptors by InCu reduces, as also observed in photoluminescence experiments. In CuGaSe2, the native acceptors pin the Fermi level far away from the conduction band minimum, thus inhibiting n-type conductivity. On the other hand, CuGaSe2 shows strong p-type conductivity under a wide range of Ga-poor growth conditions. Maximal p-type conductivity in CuIn1−xGaxSe2 is reached under In/Ga-poor growth conditions, in agreement with charge concentration measurements on samples with In/Ga-poor stoichiometry, and is primarily due to the dominant acceptor CuIn/Ga.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000343072800042 Publication Date 2014-09-05
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 43 Open Access
Notes ; We gratefully acknowledge financial support from the science fund FWO-Flanders through project G.0150.13. The first-principles calculations have been carried out on the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Centre (VSC), supported financially by the Hercules foundation and the Flemish Government (EWI Department). We also like to thank Prof. S. Siebentritt of the University of Luxembourg for a presentation of her work on GIGS during a visit to our research group and for helpful discussions of our results. ; Approved Most recent IF: 4.123; 2014 IF: 4.493
Call Number UA @ lucian @ c:irua:120465 Serial (down) 2284
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Author Michel, K.H.
Title Molecular structure and orientational ordering in solid C60 Type A1 Journal article
Year 1992 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 97 Issue 7 Pages 5155-5162
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract A microscopic theory, which describes the orientational dynamics of C60 molecules in the face-centered cubic phase of C60-fullerite, is formulated or the case of a complex molecular structure. Interaction centers which comprise atoms, double bonds, and single bonds as molecular constituents contribute to the intermolecular potential. Orientation dependent physical properties are described in terms of symmetry-adapted rotator functions. It is found that a same set of rotator functions is sufficient even in the case of a complex molecular structure. Phase transition temperatures are discussed for various models of molecular structure.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos A1992JR33800062 Publication Date 2002-07-26
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 2.952 Times cited 20 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:2973 Serial (down) 2185
Permanent link to this record
 
 
Author Georgieva, V.; Todorov, I.T.; Bogaerts, A.
Title Molecular dynamics simulation of oxide thin film growth: importance of the inter-atomic interaction potential Type A1 Journal article
Year 2010 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume 485 Issue 4/6 Pages 315-319
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract A molecular dynamics (MD) study of MgxAlyOz thin films grown by magnetron sputtering is presented using an ionic model and comparing two potential sets with formal and partial charges. The applicability of the model and the reliability of the potential sets for the simulation of thin film growth are discussed. The formal charge potential set was found to reproduce the thin film structure in close agreement with the structure of the experimentally grown thin films. Graphical abstract A molecular dynamics study of growth of MgxAlyOz thin films is presented using an ionic model and comparing two potential sets with formal and partial charges. The simulation results with the formal charge potential set showed a transition in the film from a crystalline to an amorphous structure, when the Mg metal content decreases below 50% in very close agreement with the structure of the experimentally deposited films.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000273782600010 Publication Date 2010-01-05
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 16 Open Access
Notes Approved Most recent IF: 1.815; 2010 IF: 2.282
Call Number UA @ lucian @ c:irua:80023 Serial (down) 2170
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Author Aerts, A.; Follens, L.R.A.; Biermans, E.; Bals, S.; Van Tendeloo, G.; Loppinet, B.; Kirschhock, C.E.A.; Martens, J.A.
Title Modelling of synchrotron SAXS patterns of silicalite-1 zeolite during crystallization Type A1 Journal article
Year 2011 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 13 Issue 10 Pages 4318-4325
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Synchrotron small angle X-ray scattering (SAXS) was used to characterize silicalite-1 zeolite crystallization from TEOS/TPAOH/water clear sol. SAXS patterns were recorded over a broad range of length scales, enabling the simultaneous monitoring of nanoparticles and crystals occurring at various stages of the synthesis. A simple two-population model accurately described the patterns. Nanoparticles were modeled by polydisperse coreshell spheres and crystals by monodisperse oblate ellipsoids. These models were consistent with TEM images. The SAXS results, in conjunction with in situ light scattering, showed that nucleation of crystals occurred in a short period of time. Crystals were uniform in size and shape and became increasingly anisotropic during growth. In the presence of nanoparticles, crystal growth was fast. During crystal growth, the number of nanoparticles decreased gradually but their size was constant. These observations suggested that the nanoparticles were growth units in an aggregative crystal growth mechanism. Crystals grown in the presence of nanoparticles developed a faceted habit and intergrowths. In the final stages of growth, nanoparticles were depleted. Concurrently, the crystal growth rate decreased significantly.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000287584700017 Publication Date 2011-01-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076;1463-9084; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited 22 Open Access
Notes Fwo; Iap; Esteem 026019 Approved Most recent IF: 4.123; 2011 IF: 3.573
Call Number UA @ lucian @ c:irua:87602 Serial (down) 2155
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Author Colomer, J.F.; Stephan, C.; Lefrant, S.; Van Tendeloo, G.; Willems, I.; Konya, Z.; Fonseca, A.; Laurent, C.; Nagy, J.B.
Title Large-scale synthesis of single-wall carbon nanotubes by catalytic chemical vapor deposition (CCVD) method Type A1 Journal article
Year 2000 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume 317 Issue 1-2 Pages 83-89
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The large-scale production of single-wall carbon nanotubes (SWNTs) is reported. Large quantities of SWNTs can be synthesised by catalytic decomposition of methane over well-dispersed metal particles supported on MgO at 1000 degrees C. The thus produced SWNTs can be separated easily from the support by a simple acidic treatment to obtain a product with high yields (70-80%) of SWNTs. Because the typical synthesis time is 10 min, 1 g of SWNTs can be synthesised per day by this method. The SWNTs are characterized by high-resolution transmission electron microscopy and by Raman spectroscopy, showing the quality and the quantity of products. (C) 2000 Elsevier Science B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000085128300015 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 1.815 Times cited 344 Open Access
Notes Approved Most recent IF: 1.815; 2000 IF: 2.364
Call Number UA @ lucian @ c:irua:103957 Serial (down) 1782
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Author Ahenach, J.; Cool, P.; Vansant, E.F.; Lebedev, O.; van Landuyt, J.
Title Influence of water on the pillaring of montmorillonite with aminopropyltriethoxysilane Type A1 Journal article
Year 1999 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 1 Issue Pages 3703-3708
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000081765300046 Publication Date 2002-07-26
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 10 Open Access
Notes Approved Most recent IF: 4.123; 1999 IF: NA
Call Number UA @ lucian @ c:irua:28250 Serial (down) 1660
Permanent link to this record
 
 
Author Neyts, E.; Bogaerts, A.
Title Influence of internal energy and impact angle on the sticking behaviour of reactive radicals in thin a-C:H film growth: a molecular dynamics study Type A1 Journal article
Year 2006 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 8 Issue 17 Pages 2066-2071
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000236970300011 Publication Date 2006-03-20
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 7 Open Access
Notes Approved Most recent IF: 4.123; 2006 IF: 2.892
Call Number UA @ lucian @ c:irua:57353 Serial (down) 1625
Permanent link to this record