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Author Schowalter, M.; Rosenauer, A.; Lamoen, D.; Kruse, P.; Gerthsen, D.
Title Ab initio computation of the mean inner Coulomb potential of wurtzite-type semiconductors and gold Type A1 Journal article
Year 2006 Publication Applied Physics Letters Abbreviated Journal Appl Phys Lett
Volume 88 Issue 23 Pages Artn 232108
Keywords A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Abstract
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000238914500031 Publication Date 2006-06-19
Series Editor Series Title Abbreviated Series Title
Series Volume (down) Series Issue Edition
ISSN 0003-6951; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.411 Times cited 8 Open Access
Notes Approved Most recent IF: 3.411; 2006 IF: 3.977
Call Number UA @ lucian @ c:irua:60581 Serial 33
Permanent link to this record
 
 
Author Martin, J.M.L.; François, J.P.; Gijbels, R.
Title Ab initio spectroscopy and thermochemistry of the BN molecule Type A1 Journal article
Year 1991 Publication Zeitschrift für Physik : D : atoms, molecules and clusters Abbreviated Journal
Volume 21 Issue Pages 47-55
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Berlin Editor
Language Wos A1991GA17200008 Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume (down) Series Issue Edition
ISSN 0178-7683 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 17 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:714 Serial 34
Permanent link to this record
 
 
Author Martin, J.M.L.; Taylor, P.R.; François, J.P.; Gijbels, R.
Title Ab initio study of the spectroscopy, kinetics, and thermochemistry of the BN2 molecule Type A1 Journal article
Year 1994 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume 222 Issue Pages 517-523
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 A1994NN02600016 Publication Date 2002-07-25
Series Editor Series Title Abbreviated Series Title
Series Volume (down) 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 no
Call Number UA @ lucian @ c:irua:10255 Serial 36
Permanent link to this record
 
 
Author Martin, J.M.L.; Taylor, P.R.; François, J.P.; Gijbels, R.
Title Ab initio study of the spectroscopy, kinetics, and thermochemistry of the C2N and CN2 molecules Type A1 Journal article
Year 1994 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume 226 Issue 5/6 Pages 475-483
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Several structures and electronic states of the C2N and CN2 molecules have been studied using complete active space SCF (CASSCF), multireference configuration interaction (MRCI), and coupled cluster (CCSD(T)) methods. Both molecules are very stable. Our best computed total atomization energies SIGMAD(e) are 288.6 +/- 2 kcal/mol for CN2, and 294.1 +/- 2 kcal/mol for C2N. The CNC and CCN structures for C2N are nearly isoenergetic. CNN(3PI) lies about 30 kcal/mol above NCN(3PI(g)), but has a high barrier towards interconversion and is therefore observed experimentally. Computed harmonic frequencies for CNN are sensitive to the correlation treatment: they are reproduced well using multireference methods as well as the CCSD(T) method. High spin contamination has a detrimental effect on computed harmonic frequencies at the CCSD(T) level.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos A1994PE00500008 Publication Date 2002-07-25
Series Editor Series Title Abbreviated Series Title
Series Volume (down) Series Issue Edition
ISSN 0009-2614; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.897 Times cited 46 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:10256 Serial 37
Permanent link to this record
 
 
Author Martin, J.M.L.; François, J.P.; Gijbels, R.
Title Ab initio study of the structure, infrared spectra and heat of formation of C4 Type A1 Journal article
Year 1991 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 94 Issue Pages 3753-3761
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 A1991FA77800052 Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume (down) Series Issue Edition
ISSN 0021-9606 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.952 Times cited 62 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:715 Serial 38
Permanent link to this record
 
 
Author Taylor, P.R.; Martin, J.M.L.; François, J.P.; Gijbels, R.
Title An ab initio study of the C3+ cation using multireference methods Type A1 Journal article
Year 1991 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 95 Issue Pages 6530-6534
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 Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume (down) Series Issue Edition
ISSN 0021-9606 ISBN Additional Links UA library record
Impact Factor 2.952 Times cited Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:720 Serial 39
Permanent link to this record
 
 
Author Cai, Z.L.; Martin, J.M.L.; François, J.P.; Gijbels, R.
Title Ab initio study of the X2\Sigma+ and A 2\Pi states of the SiN radical Type A1 Journal article
Year 1996 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume 252 Issue 5/6 Pages 398-404
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The equilibrium bond length, harmonic frequency, first and second order anharmonicity constants, rotational and centrifugal distortion constants, as well as the rotation-vibrational and centrifugal coupling constants for the ground X(2) Sigma(+) and first excited A(2) Pi states of the SiN radical have been calculated at the complete active space SCF (CASSCF), multireference CI (MRCI) and coupled cluster (CCSD(T)) levels using Dunning's correlation-consistent basis sets. The excitation energy of the A(2) Pi State has also been computed at these theoretical levels. Dipole moments of SiN in the X(2) Sigma(+) and A(2) Pi states are given. Our study shows that core correlation must be considered in order to obtain satisfactory accuracy for the spectroscopic constants.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos A1996UJ45000017 Publication Date 2003-05-12
Series Editor Series Title Abbreviated Series Title
Series Volume (down) Series Issue Edition
ISSN 0009-2614; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.897 Times cited 28 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:12328 Serial 40
Permanent link to this record
 
 
Author Szafran, B.; Bednarek, S.; Adamowski, J.; Tavernier, M.B.; Anisimovas, E.; Peeters, F.M.
Title Accuracy of the Hartree-Fock method for Wigner molecules at high magnetic fields Type A1 Journal article
Year 2004 Publication European physical journal : D : atomic, molecular and optical physics Abbreviated Journal Eur Phys J D
Volume 28 Issue 3 Pages 373-380
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Few-electron systems confined in two-dimensional parabolic quantum dots at high magnetic fields are studied by the Hartree-Fock (HF) and exact diagoiialization methods. A generalized multicenter Gaussian basis is proposed in the HF method. A comparison of the HF and exact, results allows as to discuss the relevance of the symmetry of the charge density distribution for the accuracy of the HF method. It is shown that the energy estimates obtained with the broken-symmetry HF wave functions become exact in the infinite magnetic-field limit. In this limit the charge density of the broken-symmetry solution call be identified with the classical charge distribution.
Address
Corporate Author Thesis
Publisher Place of Publication Berlin Editor
Language Wos 000220378400008 Publication Date 2004-03-19
Series Editor Series Title Abbreviated Series Title
Series Volume (down) Series Issue Edition
ISSN 1434-6060;1434-6079; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.288 Times cited 14 Open Access
Notes Approved Most recent IF: 1.288; 2004 IF: 1.692
Call Number UA @ lucian @ c:irua:103246 Serial 43
Permanent link to this record
 
 
Author Martin, J.M.L.; François, J.P.; Gijbels, R.
Title Accurate ab initio quartic force fields and thermochemistry of FNO and CINO Type A1 Journal article
Year 1994 Publication The journal of physical chemistry Abbreviated Journal
Volume 98 Issue 44 Pages 11394-11400
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The quartic force fields of FNO and CINO have been computed at the CCSD(T)/cc-pVTZ level. Using an ''augmented'' basis set dramatically improves results for FNO but has no significant effect for CINO. The best computed force field for FNO yields harmonic frequencies and fundamentals in excellent agreement with experiment. Overall, the force fields proposed in the present work are probably the most reliable ones ever published for these molecules. Total atomization energies have been computed using basis sets of spdfg quality: our best estimates are Sigma D-0 = 208.5 +/- 1 and 185.4 +/- 1 kcal/mol for FN0 and CINO, respectively. The computed value for FNO suggests a problem with the established experimental heat of formation. Thermodynamic tables in JANAF style at 100-2000 K are presented for both FNO and CINO.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos A1994PP89400022 Publication Date 2005-03-15
Series Editor Series Title Abbreviated Series Title
Series Volume (down) Series Issue Edition
ISSN 0022-3654;1541-5740; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 21 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:12310 Serial 44
Permanent link to this record
 
 
Author Martin, J.M.L.; François, J.P.; Gijbels, R.
Title Accurate ab initio quartic force fields for the sulfur compounds H2S, CS2, OCS and CS Type A1 Journal article
Year 1995 Publication Journal of molecular spectroscopy Abbreviated Journal J Mol Spectrosc
Volume 169 Issue Pages 445-457
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 A1995QD98400014 Publication Date 2002-09-18
Series Editor Series Title Abbreviated Series Title
Series Volume (down) Series Issue Edition
ISSN 0022-2852; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.482 Times cited 37 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:12277 Serial 45
Permanent link to this record
 
 
Author Burgin, J.; Langot, P.; Arbouet, A.; Margueritat, J.; Gonzalo, J.; Afonso, C.N.; Vallee, F.; Mlayah, A.; Rossell, M.D.; Van Tendeloo, G.
Title Acoustic vibration modes and electron-lattice coupling in self-assembled silver nanocolumns Type A1 Journal article
Year 2008 Publication Nano letters Abbreviated Journal Nano Lett
Volume 8 Issue 5 Pages 1296-1302
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Washington Editor
Language Wos 000255906400006 Publication Date 2008-04-01
Series Editor Series Title Abbreviated Series Title
Series Volume (down) Series Issue Edition
ISSN 1530-6984;1530-6992; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 12.712 Times cited 30 Open Access
Notes Approved Most recent IF: 12.712; 2008 IF: 10.371
Call Number UA @ lucian @ c:irua:69135 Serial 53
Permanent link to this record
 
 
Author Farias, G.A.; da Costa, W.B.; Peeters, F.M.
Title Acoustical polarons and bipolarons in two dimensions Type A1 Journal article
Year 1996 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 54 Issue Pages 12835-12840
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos A1996VT68200039 Publication Date 2002-07-27
Series Editor Series Title Abbreviated Series Title
Series Volume (down) Series Issue Edition
ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.736 Times cited 30 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:15790 Serial 54
Permanent link to this record
 
 
Author Dubourdieu, C.; Rauwel, E.; Roussel, H.; Ducroquet, F.; Hollaender, B.; Rossell, M.; Van Tendeloo, G.; Lhostis, S.; Rushworth, S.
Title Addition of yttrium into HfO2 films: microstructure and electrical properties Type A1 Journal article
Year 2009 Publication Journal of vacuum science and technology: A: vacuum surfaces and films Abbreviated Journal J Vac Sci Technol A
Volume 27 Issue 3 Pages 503-514
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The cubic phase of HfO2 was stabilized by addition of yttrium in thin films grown on Si/SiO2 by metal-organic chemical vapor deposition. The cubic phase was obtained for contents of 6.5 at. % Y or higher at a temperature as low as 470 °C. The complete compositional range (from 1.5 to 99.5 at. % Y) was investigated. The crystalline structure of HfO2 was determined from x-ray diffraction, electron diffraction, and attenuated total-reflection infrared spectroscopy. For cubic films, the continuous increase in the lattice parameter indicates the formation of a solid-solution HfO2Y2O3. As shown by x-ray photoelectron spectroscopy, yttrium silicate is formed at the interface with silicon; the interfacial layer thickness increases with increasing yttrium content and increasing film thickness. The dependence of the intrinsic relative permittivity r as a function of Y content was determined. It exhibits a maximum of ~30 for ~8.8 at. % Y. The cubic phase is stable upon postdeposition high-temperature annealing at 900 °C under NH3.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000265739100016 Publication Date 2009-05-02
Series Editor Series Title Abbreviated Series Title
Series Volume (down) Series Issue Edition
ISSN 0734-2101; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.374 Times cited 29 Open Access
Notes Approved Most recent IF: 1.374; 2009 IF: 1.297
Call Number UA @ lucian @ c:irua:77054 Serial 58
Permanent link to this record
 
 
Author Sivek, J.; Sahin, H.; Partoens, B.; Peeters, F.M.
Title Adsorption and absorption of boron, nitrogen, aluminum, and phosphorus on silicene : stability and electronic and phonon properties Type A1 Journal article
Year 2013 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 87 Issue 8 Pages 085444-85448
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Ab initio calculations within the density-functional theory formalism are performed to investigate the chemical functionalization of a graphene-like monolayer of siliconsilicenewith B, N, Al, or P atoms. The structural, electronic, magnetic, and vibrational properties are reported. The most preferable adsorption sites are found to be valley, bridge, valley and hill sites for B, N, Al, and P adatoms, respectively. All the relaxed systems with adsorbed/substituted atoms exhibit metallic behavior with strongly bonded B, N, Al, and P atoms accompanied by an appreciable electron transfer from silicene to the B, N, and P adatom/substituent. The Al atoms exhibit opposite charge transfer, with n-type doping of silicene and weaker bonding. The adatoms/substituents induce characteristic branches in the phonon spectrum of silicene, which can be probed by Raman measurements. Using molecular dynamics, we found that the systems under study are stable up to at least T=500 K. Our results demonstrate that silicene has a very reactive and functionalizable surface.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000315482900007 Publication Date 2013-02-27
Series Editor Series Title Abbreviated Series Title
Series Volume (down) Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 169 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus Marie Curie Fellowship. ; Approved Most recent IF: 3.836; 2013 IF: 3.664
Call Number UA @ lucian @ c:irua:107071 Serial 60
Permanent link to this record
 
 
Author Sahin, H.; Peeters, F.M.
Title Adsorption of alkali, alkaline-earth, and 3d transition metal atoms on silicene Type A1 Journal article
Year 2013 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 87 Issue 8 Pages 085423-85429
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The adsorption characteristics of alkali, alkaline-earth, and transition metal adatoms on silicene, a graphene-like monolayer structure of silicon are analyzed by means of first-principles calculations. In contrast to graphene, interaction between the metal atoms and the silicene surface is quite strong due to its highly reactive buckled hexagonal structure. In addition to structural properties, we also calculate the electronic band dispersion, net magnetic moment, charge transfer, work function, and dipole moment of the metal adsorbed silicene sheets. Alkali metals, Li, Na, and K, adsorb to hollow sites without any lattice distortion. As a consequence of the significant charge transfer from alkalis to silicene, metalization of silicene takes place. Trends directly related to atomic size, adsorption height, work function, and dipole moment of the silicene/alkali adatom system are also revealed. We found that the adsorption of alkaline-earth metals on silicene is entirely different from their adsorption on graphene. The adsorption of Be, Mg, and Ca turns silicene into a narrow gap semiconductor. Adsorption characteristics of eight transition metals Ti, V, Cr, Mn, Fe, Co, Mo, and W are also investigated. As a result of their partially occupied d orbital, transition metals show diverse structural, electronic, and magnetic properties. Upon the adsorption of transition metals, depending on the adatom type and atomic radius, the system can exhibit metal, half-metal, and semiconducting behavior. For all metal adsorbates, the direction of the charge transfer is from adsorbate to silicene, because of its high surface reactivity. Our results indicate that the reactive crystal structure of silicene provides a rich playground for functionalization at nanoscale. DOI: 10.1103/PhysRevB.87.085423
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000315146500008 Publication Date 2013-02-19
Series Editor Series Title Abbreviated Series Title
Series Volume (down) Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 281 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl). Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. is supported by a FWO Pegasus Marie Curie Fellowship. ; Approved Most recent IF: 3.836; 2013 IF: 3.664
Call Number UA @ lucian @ c:irua:107663 Serial 62
Permanent link to this record
 
 
Author Leenaerts, O.; Partoens, B.; Peeters, F.M.
Title Adsorption of small molecules on graphene Type A1 Journal article
Year 2009 Publication Microelectronics journal Abbreviated Journal Microelectron J
Volume 40 Issue 4/5 Pages 860-862
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We investigate the adsorption process of small molecules on graphene through first-principles calculations and show the presence of two main charge transfer mechanisms. Which mechanism is the dominant one depends on the magnetic properties of the adsorbing molecules. We explain these mechanisms through the density of states of the system and the molecular orbitals of the adsorbates, and demonstrate the possible difficulties in calculating the charge transfer from first principles between a graphene sheet and a molecule. Our results are in good agreement with experiment.
Address
Corporate Author Thesis
Publisher Place of Publication Luton Editor
Language Wos 000265870200058 Publication Date 2008-12-26
Series Editor Series Title Abbreviated Series Title
Series Volume (down) Series Issue Edition
ISSN 0026-2692; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.163 Times cited 116 Open Access
Notes Approved Most recent IF: 1.163; 2009 IF: 0.778
Call Number UA @ lucian @ c:irua:77030 Serial 65
Permanent link to this record
 
 
Author Djoković, V.; Krsmanović, R.; Božanić, D.K.; McPherson, M.; Van Tendeloo, G.; Nair, P.S.; Georges, M.K.; Radhakrishnan, T.
Title Adsorption of sulfur onto a surface of silver nanoparticles stabilized with sago starch biopolymer Type A1 Journal article
Year 2009 Publication Colloids and surfaces: B : biointerfaces Abbreviated Journal Colloid Surface B
Volume 73 Issue 1 Pages 30-35
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Adsorption of sulfide ions onto a surface of starch capped silver nanoparticles upon addition of thioacetamide was investigated. UVvis absorption spectroscopy revealed that the adsorption of the sulfide ion on the surface of the silver nanoparticles induced damping as well as blue shift of the silver surface plasmon resonance band. Further increase in thioacetamide concentration led to shift of the resonance band toward higher wavelengths indicating the formation of the continuous Ag2S layer on the silver surface. Thus fabricated nanoparticles were investigated using electron microscopy techniques (TEM, HRTEM, and HAADF-STEM) and X-ray photoelectron spectroscopy (XPS), which confirmed their coreshell structure.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000268657500005 Publication Date 2009-05-05
Series Editor Series Title Abbreviated Series Title
Series Volume (down) Series Issue Edition
ISSN 0927-7765; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.887 Times cited 41 Open Access
Notes Esteem 026019 Approved Most recent IF: 3.887; 2009 IF: 2.600
Call Number UA @ lucian @ c:irua:77972 Serial 66
Permanent link to this record
 
 
Author Leenaerts, O.; Partoens, B.; Peeters, F.M.
Title Adsorption of H2O, NH3, CO, NO2, and NO on graphene: a first-principles study Type A1 Journal article
Year 2008 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 77 Issue Pages 125416,1-6
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Motivated by the recent realization of graphene sensors to detect individual gas molecules, we investigate the adsorption of H2O, NH3, CO, NO2, and NO on a graphene substrate using first-principles calculations. The optimal adsorption position and orientation of these molecules on the graphene surface is determined and the adsorption energies are calculated. Molecular doping, i.e., charge transfer between the molecules and the graphene surface, is discussed in light of the density of states and the molecular orbitals of the adsorbates. The efficiency of doping of the different molecules is determined and the influence of their magnetic moment is discussed.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000254543000133 Publication Date 2008-03-18
Series Editor Series Title Abbreviated Series Title
Series Volume (down) Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 1392 Open Access
Notes This work was supported by the Flemish Science Foundation FWO-Vl, by the NOI-BOF of the University of Antwerp, and by the Belgian Science Policy IAP. Approved Most recent IF: 3.836; 2008 IF: 3.322
Call Number UA @ lucian @ c:irua:69634 Serial 67
Permanent link to this record
 
 
Author Van Tendeloo, G.; Hadermann, J.; Abakumov, A.M.; Antipov, E.V.
Title Advanced electron microscopy and its possibilities to solve complex structures: application to transition metal oxides Type A1 Journal article
Year 2009 Publication Journal of materials chemistry Abbreviated Journal J Mater Chem
Volume 19 Issue 18 Pages 2660-2670
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Design and optimization of materials properties can only be performed through a thorough knowledge of the structure of the compound. In this feature article we illustrate the possibilities of advanced electron microscopy in materials science and solid state chemistry. The different techniques are briefly discussed and several examples are given where the structures of complex oxides, often with a modulated structure, have been solved using electron microscopy.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000265740600002 Publication Date 2009-02-04
Series Editor Series Title Abbreviated Series Title
Series Volume (down) Series Issue Edition
ISSN 0959-9428;1364-5501; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 9 Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:77065 Serial 68
Permanent link to this record
 
 
Author Wang, B.; Idrissi, H.; Galceran, M.; Colla, M.S.; Turner, S.; Hui, S.; Raskin, J.P.; Pardoen, T.; Godet, S.; Schryvers, D.
Title Advanced TEM investigation of the plasticity mechanisms in nanocrystalline freestanding palladium films with nanoscale twins Type A1 Journal article
Year 2012 Publication International journal of plasticity Abbreviated Journal Int J Plasticity
Volume 37 Issue Pages 140-156
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Nanocrystalline palladium thin films deposited by electron-beam evaporation and deformed by on-chip tensile testing reveal a surprisingly large strain hardening capacity when considering the small similar to 25 nm grain size. The as-grown films contain several coherent single and multifold twin boundaries. The coherency of the twin boundaries considerably decreases with deformation due to dislocation/twin boundary interactions. These reactions are described based on a detailed analysis of the number and the type of dislocations located at the twin boundaries using high-resolution TEM, including aberration corrected microscopy. Sessile Frank dislocations were observed at the twin/matrix interfaces, explaining the loss of the TB coherency due to the Burgers vector pointing out of the twinning plane. Grain boundary mediated processes were excluded as a mechanism dominating the plastic deformation based on the investigation of the grain size distribution as well as the crystallographic texture using Automated Crystallographic Orientation Indexation TEM. Other factors influencing the plastic deformation such as impurities and the presence of a native passivation oxide layer at the surface of the films were investigated using analytical TEM. The twin boundaries observed in the present work partly explain the high strain hardening capacity by providing both increasing resistance to dislocation motion with deformation and a source for dislocation multiplication. (C) 2012 Elsevier Ltd. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Oxford Editor
Language Wos 000307416100009 Publication Date 2012-05-16
Series Editor Series Title Abbreviated Series Title
Series Volume (down) Series Issue Edition
ISSN 0749-6419; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.702 Times cited 44 Open Access
Notes Iap; Fwo Approved Most recent IF: 5.702; 2012 IF: 4.356
Call Number UA @ lucian @ c:irua:101082 Serial 74
Permanent link to this record
 
 
Author van Cleempoel, A.; Joutsensaari, J.; Kauppinen, E.; Gijbels, R.; Claeys, M.
Title Aerosol synthesis and characterization of ultrafine fullerene particles Type A1 Journal article
Year 1998 Publication Fullerene science and technology Abbreviated Journal Fullerene Sci Techn
Volume 6 Issue 4 Pages 599-627
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 Editor
Language Wos 000074859200001 Publication Date 2008-04-23
Series Editor Series Title Abbreviated Series Title
Series Volume (down) Series Issue Edition
ISSN 1064-122X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 3 Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:24038 Serial 78
Permanent link to this record
 
 
Author Iyikanat, F.; Sahin, H.; Senger, R.T.; Peeters, F.M.
Title Ag and Au atoms intercalated in bilayer heterostructures of transition metal dichalcogenides and graphene Type A1 Journal article
Year 2014 Publication APL materials Abbreviated Journal Apl Mater
Volume 2 Issue 9 Pages 092801
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract The diffusive motion of metal nanoparticles Au and Ag on monolayer and between bilayer heterostructures of transition metal dichalcogenides and graphene are investigated in the framework of density functional theory. We found that the minimum energy barriers for diffusion and the possibility of cluster formation depend strongly on both the type of nanoparticle and the type of monolayers and bilayers. Moreover, the tendency to form clusters of Ag and Au can be tuned by creating various bilayers. Tunability of the diffusion characteristics of adatoms in van der Waals heterostructures holds promise for controllable growth of nanostructures. (C) 2014 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000342568000020 Publication Date 2014-08-28
Series Editor Series Title Abbreviated Series Title
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ISSN 2166-532X ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.335 Times cited 10 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus Marie Curie Fellowship. F.I. and R.T.S. acknowledge the support from TUBITAK Project No. 111T318. ; Approved Most recent IF: 4.335; 2014 IF: NA
Call Number UA @ lucian @ c:irua:119950 Serial 82
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Author Geukens, I.; Vermoortele, F.; Meledina, M.; Turner, S.; Van Tendeloo, G.; De Vos, D.E.
Title Ag nanoparticles on mixed Al2O3-Ga2O3 supports as catalysts for the N-alkylation of amines with alcohols Type A1 Journal article
Year 2014 Publication Applied catalysis : A : general Abbreviated Journal Appl Catal A-Gen
Volume 469 Issue Pages 373-379
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The combination of AgNO3 with NaH results in Ag nanoparticles that can selectively perform alcohol aminations under mild reaction conditions (110 °C). NaH not only serves as a reducing agent for the Ag salt, but also activates the alcohol for dehydrogenation to the corresponding ketone/aldehyde. The stability of the particles can be improved by immobilizing them onto mixed Al2O3Ga2O3 supports; the combination of Ga and Al provides materials with stronger Lewis acidic sites compared to pure alumina or gallium oxide supports. This leads to catalysts with enhanced activities, without the necessity of adding external Lewis acids. Detailed TEM characterization also reveals a close interaction between the Ag NPs and the gallium oxide phase. The obtained catalysts are recyclable and show activity for the alcohol amination using a variety of aliphatic and aromatic amines under mild conditions.
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Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000329266500045 Publication Date 2013-10-10
Series Editor Series Title Abbreviated Series Title
Series Volume (down) Series Issue Edition
ISSN 0926-860X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.339 Times cited 24 Open Access
Notes Approved Most recent IF: 4.339; 2014 IF: 3.942
Call Number UA @ lucian @ c:irua:111095 Serial 83
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Author Vasilopoulos, P.; Kálmán, O.; Peeters, F.M.; Benedict, M.G.
Title Aharonov-Bohm oscillations in a mesoscopic ring with asymmetric arm-dependent injection Type A1 Journal article
Year 2007 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 75 Issue 3 Pages 035304,1-7
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
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Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000243895400086 Publication Date 2007-01-05
Series Editor Series Title Abbreviated Series Title
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ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 29 Open Access
Notes Approved Most recent IF: 3.836; 2007 IF: 3.172
Call Number UA @ lucian @ c:irua:63751 Serial 86
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Author Lentijo-Mozo, S.; Tan, R.P.; Garcia-Marcelot, C.; Altantzis, T.; Fazzini, P.F.; Hungria, T.; Cormary, B.; Gallagher, J.R.; Miller, J.T.; Martinez, H.; Schrittwieser, S.; Schotter, J.; Respaud, M.; Bals, S.; Van Tendeloo, G.; Gatel, C.; Soulantica, K.
Title Air- and water-resistant noble metal coated ferromagnetic cobalt nanorods Type A1 Journal article
Year 2015 Publication ACS nano Abbreviated Journal Acs Nano
Volume 9 Issue 9 Pages 2792-2804
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Cobalt nanorods possess ideal magnetic properties for applications requiring magnetically hard nanoparticles. However, their exploitation is undermined by their sensitivity toward oxygen and water, which deteriorates their magnetic properties. The development of a continuous metal shell inert to oxidation could render them stable, opening perspectives not only for already identified applications but also for uses in which contact with air and/or aqueous media is inevitable. However, the direct growth of a conformal noble metal shell on magnetic metals is a challenge. Here, we show that prior treatment of Co nanorods with a tin coordination compound is the crucial step that enables the subsequent growth of a continuous noble metal shell on their surface, rendering them air- and water-resistant, while conserving the monocrystallity, metallicity and the magnetic properties of the Co core. Thus, the as-synthesized coreshell ferromagnetic nanorods combine high magnetization and strong uniaxial magnetic anisotropy, even after exposure to air and water, and hold promise for successful implementation in in vitro biodiagnostics requiring probes of high magnetization and anisotropic shape.
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Language Wos 000351791800055 Publication Date 2015-03-03
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ISSN 1936-0851;1936-086X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 13.942 Times cited 25 Open Access OpenAccess
Notes 312483 Esteem2; 246791 Countatoms; 335078 Colouratom; esteem2ta; ECASSara; (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); Approved Most recent IF: 13.942; 2015 IF: 12.881
Call Number c:irua:125380 c:irua:125380 Serial 87
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Author Houssa, M.; van den Broek, B.; Scalise, E.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A.
Title An electric field tunable energy band gap at silicene/(0001) ZnS interfaces Type A1 Journal article
Year 2013 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 15 Issue 11 Pages 3702-3705
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The interaction of silicene, the silicon counterpart of graphene, with (0001) ZnS surfaces is investigated theoretically, using first-principles simulations. The charge transfer occurring at the silicene/(0001) ZnS interface leads to the opening of an indirect energy band gap of about 0.7 eV in silicene. Remarkably, the nature (indirect or direct) and magnitude of the energy band gap of silicene can be controlled by an external electric field: the energy gap is predicted to become direct for electric fields larger than about 0.5 V angstrom(-1), and the direct energy gap decreases approximately linearly with the applied electric field. The predicted electric field tunable energy band gap of the silicene/(0001) ZnS interface is very promising for its potential use in nanoelectronic devices.
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Publisher Place of Publication Cambridge Editor
Language Wos 000315165100002 Publication Date 2013-01-29
Series Editor Series Title Abbreviated Series Title
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ISSN 1463-9076;1463-9084; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited 74 Open Access
Notes Approved Most recent IF: 4.123; 2013 IF: 4.198
Call Number UA @ lucian @ c:irua:107702 Serial 94
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Author Van de Put, M.L.; Vandenberghe, W.G.; Magnus, W.; Sorée, B.
Title An envelope function formalism for lattice-matched heterostructures Type A1 Journal article
Year 2015 Publication Physica: B : condensed matter Abbreviated Journal Physica B
Volume 470-471 Issue 470-471 Pages 69-75
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The envelope function method traditionally employs a single basis set which, in practice, relates to a single material because the k.p matrix elements are generally only known in a particular basis. In this work, we defined a basis function transformation to alleviate this restriction. The transformation is completely described by the known inter-band momentum matrix elements. The resulting envelope function equation can solve the electronic structure in lattice matched heterostructures without resorting to boundary conditions at the interface between materials, while all unit-cell averaged observables can be calculated as with the standard envelope function formalism. In the case of two coupled bands, this heterostructure formalism is equivalent to the standard formalism while taking position dependent matrix elements. (C) 2015 Elsevier B.V. All rights reserved
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Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000355149600011 Publication Date 2015-04-26
Series Editor Series Title Abbreviated Series Title
Series Volume (down) Series Issue Edition
ISSN 0921-4526; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.386 Times cited 5 Open Access
Notes ; ; Approved Most recent IF: 1.386; 2015 IF: 1.319
Call Number c:irua:126397 Serial 95
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Author Sun, M.; Rousse, G.; Abakumov, A.M.; Van Tendeloo, G.; Sougrati, M.-T.; Courty, M.; Doublet, M.-L.; Tarascon, J.-M.
Title An oxysulfate Fe2O(SO4)2 electrode for sustainable Li-based batteries Type A1 Journal article
Year 2014 Publication Journal of the American Chemical Society Abbreviated Journal J Am Chem Soc
Volume 136 Issue 36 Pages 12658-12666
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract High-performing Fe-based electrodes for Li-based batteries are eagerly pursued because of the abundance and environmental benignity of iron, with especially great interest in polyanionic compounds because of their flexibility in tuning the Fe3+/Fe2+ redox potential. We report herein the synthesis and structure of a new Fe-based oxysulfate phase, Fe2O(SO4)(2), made at low temperature from abundant elements, which electrochemically reacts with nearly 1.6 Li atoms at an average voltage of 3.0 V versus Li+/Li, leading to a sustained reversible capacity of similar to 125 mAh/g. The Li insertiondeinsertion process, the first ever reported in any oxysulfate, entails complex phase transformations associated with the position of iron within the FeO6 octahedra. This finding opens a new path worth exploring in the quest for new positive electrode materials.
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Publisher Place of Publication Washington, D.C. Editor
Language Wos 000341544600029 Publication Date 2014-08-14
Series Editor Series Title Abbreviated Series Title
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ISSN 0002-7863;1520-5126; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 13.858 Times cited 11 Open Access
Notes Approved Most recent IF: 13.858; 2014 IF: 12.113
Call Number UA @ lucian @ c:irua:119906 Serial 96
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Author Matulis, A.; Peeters, F.M.
Title Analogy between one-dimensional chain models and graphene Type A1 Journal article
Year 2009 Publication American journal of physics Abbreviated Journal Am J Phys
Volume 77 Issue 7 Pages 595-601
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The electron and hole spectrum in single and bilayer graphene is derived from known one-dimensional models, and the relation between the spectrum and symmetry of the lattice is shown.
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Publisher Place of Publication New York, N.Y. Editor
Language Wos 000266976000003 Publication Date 2009-06-11
Series Editor Series Title Abbreviated Series Title
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ISSN 0002-9505; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.069 Times cited 11 Open Access
Notes Approved Most recent IF: 1.069; 2009 IF: 0.779
Call Number UA @ lucian @ c:irua:77381 Serial 97
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Author van Cleempoel, A.; Gijbels, R.; van den Heuvel, H.; Claeys, M.
Title Analysis of C60 and C70 oxides by HPLC and low- and high-energy collision-induced dissocation tandem mass spectrometry Type P1 Proceeding
Year 1997 Publication Proceedings Symposium on Recent Advances in the Chemistry and Physics of Fullerenes and Related Materials, 191th Meeting of the Electrochemical Society, Montreal, Canada, 4-9 May 1997 Abbreviated Journal
Volume 4 Issue Pages 783-800
Keywords P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos A1997BJ44R00081 Publication Date 0000-00-00
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ISSN ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 1 Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:19150 Serial 99
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