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Author Leenaerts, O.; Partoens, B.; Peeters, F.M.
Title Adsorption of H2O, NH3, CO, NO2, and NO on graphene: a first-principles study Type A1 Journal article
Year 2008 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 77 Issue Pages 125416,1-6
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Motivated by the recent realization of graphene sensors to detect individual gas molecules, we investigate the adsorption of H2O, NH3, CO, NO2, and NO on a graphene substrate using first-principles calculations. The optimal adsorption position and orientation of these molecules on the graphene surface is determined and the adsorption energies are calculated. Molecular doping, i.e., charge transfer between the molecules and the graphene surface, is discussed in light of the density of states and the molecular orbitals of the adsorbates. The efficiency of doping of the different molecules is determined and the influence of their magnetic moment is discussed.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000254543000133 Publication Date 2008-03-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited (down) 1392 Open Access
Notes This work was supported by the Flemish Science Foundation FWO-Vl, by the NOI-BOF of the University of Antwerp, and by the Belgian Science Policy IAP. Approved Most recent IF: 3.836; 2008 IF: 3.322
Call Number UA @ lucian @ c:irua:69634 Serial 67
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Author Partoens, B.; Peeters, F.M.
Title From graphene to graphite: electronic structure around the K point Type A1 Journal article
Year 2006 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 74 Issue 7 Pages 075404,1-11
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000240238800090 Publication Date 2006-08-03
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited (down) 738 Open Access
Notes Approved Most recent IF: 3.836; 2006 IF: 3.107
Call Number UA @ lucian @ c:irua:60807 Serial 1282
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Author Leenaerts, O.; Peelaers, H.; Hernández-Nieves, A.D.; Partoens, B.; Peeters, F.M.
Title First-principles investigation of graphene fluoride and graphane Type A1 Journal article
Year 2010 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 82 Issue 19 Pages 195436,1-195436,6
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Different stoichiometric configurations of graphane and graphene fluoride are investigated within density-functional theory. Their structural and electronic properties are compared, and we indicate the similarities and differences among the various configurations. Large differences between graphane and graphene fluoride are found that are caused by the presence of charges on the fluorine atoms. A configuration that is more stable than the boat configuration is predicted for graphene fluoride. We also perform GW calculations for the electronic band gap of both graphene derivatives. These band gaps and also the calculated Youngs moduli are at variance with available experimental data. This might indicate that the experimental samples contain a large number of defects or are only partially covered with H or F.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000284399200004 Publication Date 2010-11-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited (down) 367 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-V1), the NOI-BOF of the University of Antwerp, the Belgian Science Policy (IAP), and the collaborative project FWO-MINCyT (Grant No. FW/08/01). A.D.H. also acknowledges support from ANPCyT (Grant No. PICT 2008-2236). ; Approved Most recent IF: 3.836; 2010 IF: 3.774
Call Number UA @ lucian @ c:irua:86916 Serial 1212
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Author Leenaerts, O.; Partoens, B.; Peeters, F.M.
Title Graphene: a perfect nanoballoon Type A1 Journal article
Year 2008 Publication Applied physics letters Abbreviated Journal Appl Phys Lett
Volume 93 Issue 19 Pages 193107,1-193107,3
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We have performed a first-principles density functional theory investigation of the penetration of helium atoms through a graphene monolayer with defects. The relaxation of the graphene layer caused by the incoming helium atoms does not have a strong influence on the height of the energy barriers for penetration. For defective graphene layers, the penetration barriers decrease exponentially with the size of the defects but they are still sufficiently high that very large defects are needed to make the graphene sheet permeable for small atoms and molecules. This makes graphene a very promising material for the construction of nanocages and nanomembranes.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000260944100090 Publication Date 2008-11-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-6951; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.411 Times cited (down) 295 Open Access
Notes This work was supported by the Flemish Science Foundation (FWO-Vl), the NOI-BOF of the University of Antwerp, and the Belgian Science Policy (IAP). Approved Most recent IF: 3.411; 2008 IF: 3.726
Call Number UA @ lucian @ c:irua:73196 Serial 1368
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Author Leenaerts, O.; Partoens, B.; Peeters, F.M.
Title Water on graphene: hydrophobicity and dipole moment using density functional theory Type A1 Journal article
Year 2009 Publication Physical review : B : solid state Abbreviated Journal Phys Rev B
Volume 79 Issue 23 Pages 235440,1-235440,5
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We apply density-functional theory to study the adsorption of water clusters on the surface of a graphene sheet and find i) graphene is highly hydrophobic and ii) adsorbed water has very little effect on the electronic structure of graphene. A single water cluster on graphene has a very small average dipole moment which is in contrast with an ice layer that exhibits a strong dipole moment.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000267699500147 Publication Date 2009-06-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited (down) 292 Open Access
Notes Approved Most recent IF: 3.836; 2009 IF: 3.475
Call Number UA @ lucian @ c:irua:77693 Serial 3904
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Author Sivek, J.; Sahin, H.; Partoens, B.; Peeters, F.M.
Title Adsorption and absorption of boron, nitrogen, aluminum, and phosphorus on silicene : stability and electronic and phonon properties Type A1 Journal article
Year 2013 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 87 Issue 8 Pages 085444-85448
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Ab initio calculations within the density-functional theory formalism are performed to investigate the chemical functionalization of a graphene-like monolayer of siliconsilicenewith B, N, Al, or P atoms. The structural, electronic, magnetic, and vibrational properties are reported. The most preferable adsorption sites are found to be valley, bridge, valley and hill sites for B, N, Al, and P adatoms, respectively. All the relaxed systems with adsorbed/substituted atoms exhibit metallic behavior with strongly bonded B, N, Al, and P atoms accompanied by an appreciable electron transfer from silicene to the B, N, and P adatom/substituent. The Al atoms exhibit opposite charge transfer, with n-type doping of silicene and weaker bonding. The adatoms/substituents induce characteristic branches in the phonon spectrum of silicene, which can be probed by Raman measurements. Using molecular dynamics, we found that the systems under study are stable up to at least T=500 K. Our results demonstrate that silicene has a very reactive and functionalizable surface.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000315482900007 Publication Date 2013-02-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited (down) 169 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus Marie Curie Fellowship. ; Approved Most recent IF: 3.836; 2013 IF: 3.664
Call Number UA @ lucian @ c:irua:107071 Serial 60
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Author Avetisyan, A.A.; Partoens, B.; Peeters, F.M.
Title Stacking order dependent electric field tuning of the band gap in graphene multilayers Type A1 Journal article
Year 2010 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 81 Issue 11 Pages 115432,1-115432,7
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The effect of different stacking order of graphene multilayers on the electric field induced band gap is investigated. We considered a positively charged top and a negatively charged back gate in order to independently tune the band gap and the Fermi energy of three and four layer graphene systems. A tight-binding approach within a self-consistent Hartree approximation is used to calculate the induced charges on the different graphene layers. We found that the gap for trilayer graphene with the ABC stacking is much larger than the corresponding gap for the ABA trilayer. Also we predict that for four layers of graphene the energy gap strongly depends on the choice of stacking, and we found that the gap for the different types of stacking is much larger as compared to the case of Bernal stacking. Trigonal warping changes the size of the induced electronic gap by approximately 30% for intermediate and large values of the induced electron density.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000276248800145 Publication Date 2010-03-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited (down) 142 Open Access
Notes ; ; Approved Most recent IF: 3.836; 2010 IF: 3.774
Call Number UA @ lucian @ c:irua:82274 Serial 3148
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Author Partoens, B.; Peeters, F.M.
Title Normal and Dirac fermions in graphene multilayers: tight-binding description of the electronic structure Type A1 Journal article
Year 2007 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 75 Issue Pages 193402,1-3
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000246890800021 Publication Date 2007-05-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited (down) 130 Open Access
Notes Approved Most recent IF: 3.836; 2007 IF: 3.172
Call Number UA @ lucian @ c:irua:69651 Serial 2366
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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 Series Issue Edition
ISSN 0026-2692; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.163 Times cited (down) 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 Dixit, H.; Saniz, R.; Cottenier, S.; Lamoen, D.; Partoens, B.
Title Electronic structure of transparent oxides with the Tran-Blaha modified Becke-Johnson potential Type A1 Journal article
Year 2012 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat
Volume 24 Issue 20 Pages 205503-205503,9
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract We present electronic band structures of transparent oxides calculated using the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. We studied the basic n-type conducting binary oxides In2O3, ZnO, CdO and SnO2 along with the p-type conducting ternary oxides delafossite CuXO2 (X = Al, Ga, In) and spinel ZnX2O4 (X = Co, Rh, Ir). The results are presented for calculated band gaps and effective electron masses. We discuss the improvements in the band gap determination using TB-mBJ compared to the standard generalized gradient approximation (GGA) in density functional theory (DFT) and also compare the electronic band structure with available results from the quasiparticle GW method. It is shown that the calculated band gaps compare well with the experimental and GW results, although the electron effective mass is generally overestimated.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000303507100009 Publication Date 2012-04-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0953-8984;1361-648X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.649 Times cited (down) 113 Open Access
Notes Iwt; Fwo Approved Most recent IF: 2.649; 2012 IF: 2.355
Call Number UA @ lucian @ c:irua:98222 Serial 1017
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Author Leenaerts, O.; Partoens, B.; Peeters, F.M.
Title Hydrogenation of bilayer graphene and the formation of bilayer graphane from first principles Type A1 Journal article
Year 2009 Publication Physical review : B : solid state Abbreviated Journal Phys Rev B
Volume 80 Issue 24 Pages 245422,1-245422,6
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We performed ab initio density-functional theory calculations to investigate the process of hydrogenation of a bilayer of graphene. 50% hydrogen coverage is possible in case that the hydrogen atoms are allowed to adsorb on both sides of the bilayer. In this case interlayer chemical bonding occurs which stabilizes the structure. At maximum coverage, a bilayer of graphane is formed which has properties that are similar to those of a single layer of graphane.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000273229200126 Publication Date 2009-12-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited (down) 113 Open Access
Notes Approved Most recent IF: 3.836; 2009 IF: 3.475
Call Number UA @ lucian @ c:irua:80578 Serial 1535
Permanent link to this record
 
 
Author Avetisyan, A.A.; Partoens, B.; Peeters, F.M.
Title Electric-field control of the band gap and Fermi energy in graphene multilayers by top and back gates Type A1 Journal article
Year 2009 Publication Physical review : B : solid state Abbreviated Journal Phys Rev B
Volume 80 Issue 19 Pages 195401,1-195401,11
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract It is known that a perpendicular electric field applied to multilayers of graphene modifies the electronic structure near the K point and may induce an energy gap in the electronic spectrum which is tunable by the gate voltage. Here we consider a system of graphene multilayers in the presence of a positively charged top and a negatively charged back gate to control independently the density of electrons on the graphene layers and the Fermi energy of the system. The band structure of three- and four-layer graphene systems in the presence of the top and back gates is obtained using a tight-binding approach. A self-consistent Hartree approximation is used to calculate the induced charges on the different graphene layers. We predict that for opposite and equal charges on the top and bottom layers an energy gap is opened at the Fermi level. For an even number of layers this gap is larger than in the case of an odd number of graphene layers. We find that the circular asymmetry of the spectrum, which is a consequence of the trigonal warping, changes the size of the induced electronic gap, even when the total density of the induced electrons on the graphene layers is low.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000272311000087 Publication Date 2009-11-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited (down) 106 Open Access
Notes Approved Most recent IF: 3.836; 2009 IF: 3.475
Call Number UA @ lucian @ c:irua:80315 Serial 883
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Author Avetisyan, A.A.; Partoens, B.; Peeters, F.M.
Title Electric field tuning of the band gap in graphene multilayers Type A1 Journal article
Year 2009 Publication Physical review : B : solid state Abbreviated Journal Phys Rev B
Volume 79 Issue 3 Pages 035421,1-035421,7
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract A perpendicular electric field applied to multilayers of graphene modifies the electronic structure near the K point and may induce an energy gap in the electronic spectrum. This gap is tunable by the gate voltage and its size depends on the number of layers. We use a tight-binding approach to calculate the band structure and include a self-consistent calculation in order to obtain the density of charge carriers. Results are presented for systems consisting of three and four layers of graphene. The effect of the circular asymmetry of the band structure on the gap is critically examined.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000262978200119 Publication Date 2009-01-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited (down) 106 Open Access
Notes Approved Most recent IF: 3.836; 2009 IF: 3.475
Call Number UA @ lucian @ c:irua:75984 Serial 887
Permanent link to this record
 
 
Author Partoens, B.; Peeters, F.M.
Title Molecule-type phases and Hund's rule in vertically coupled quantum dots Type A1 Journal article
Year 2000 Publication Physical review letters Abbreviated Journal Phys Rev Lett
Volume 84 Issue Pages 4433-4436
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000086941600045 Publication Date 2002-07-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0031-9007;1079-7114; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.462 Times cited (down) 99 Open Access
Notes Approved Most recent IF: 8.462; 2000 IF: 6.462
Call Number UA @ lucian @ c:irua:28519 Serial 2188
Permanent link to this record
 
 
Author Dixit, H.; Tandon, N.; Cottenier, S.; Saniz, R.; Lamoen, D.; Partoens, B.; van Speybroeck, V.; Waroquier, M.
Title Electronic structure and band gap of zinc spinel oxides beyond LDA : ZnAl2O4, ZnGa2O4 and ZnIn2O4 Type A1 Journal article
Year 2011 Publication New journal of physics Abbreviated Journal New J Phys
Volume 13 Issue 6 Pages 063002-063002,11
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract We examine the electronic structure of the family of ternary zinc spinel oxides ZnX2O4 (X=Al, Ga and In). The band gap of ZnAl2O4 calculated using density functional theory (DFT) is 4.25 eV and is overestimated compared with the experimental value of 3.83.9 eV. The DFT band gap of ZnGa2O4 is 2.82 eV and is underestimated compared with the experimental value of 4.45.0 eV. Since DFT typically underestimates the band gap in the oxide system, the experimental measurements for ZnAl2O4 probably require a correction. We use two first-principles techniques capable of describing accurately the excited states of semiconductors, namely the GW approximation and the modified BeckeJohnson (MBJ) potential approximation, to calculate the band gap of ZnX2O4. The GW and MBJ band gaps are in good agreement with each other. In the case of ZnAl2O4, the predicted band gap values are >6 eV, i.e. ~2 eV larger than the only reported experimental value. We expect future experimental work to confirm our results. Our calculations of the electron effective masses and the second band gap indicate that these compounds are very good candidates to act as transparent conducting host materials.
Address
Corporate Author Thesis
Publisher Place of Publication Bristol Editor
Language Wos 000292137500002 Publication Date 2011-06-03
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1367-2630; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.786 Times cited (down) 98 Open Access
Notes Iwt; Fwo; Bof-Noi Approved Most recent IF: 3.786; 2011 IF: 4.177
Call Number UA @ lucian @ c:irua:89555 Serial 1008
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Author Esfahani; Leenaerts, O.; Sahin, H.; Partoens, B.; Peeters, F.M.
Title Structural transitions in monolayer MOS2 by lithium adsorption Type A1 Journal article
Year 2015 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 119 Issue 119 Pages 10602-10609
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract Based on first-principles calculations, we study the structural stability of the H and T phases of monolayer MoS2 upon Li doping. Our calculations demonstrate that it is possible to stabilize a distorted T phase of MoS2 over the H phase through adsorption of Li atoms on the MoS2 surface. Through molecular dynamics and phonon calculations, we show that the T phase of MoS2 is dynamically unstable and undergoes considerable distortions. The type of distortion depends on the concentration of adsorbed Li atoms and changes from zigzag-like to diamond-like when increasing the Li doping. There exists a substantial energy barrier to transform the stable H phase to the distorted T phases, which is considerably reduced by increasing the concentration of Li atoms. We show that it is necessary that the Li atoms adsorb on both sides of the MoS2 monolayer to reduce the barrier sufficiently. Two processes are examined that allow for such two-sided adsorption, namely, penetration through the MoS2 layer and diffusion over the MoS2 surface. We show that while there is only a small barrier of 0.24 eV for surface diffusion, the amount of energy needed to pass through a pure MoS2 layer is of the order of similar or equal to 2 eV. However, when the MoS2 layer is covered with Li atoms the amount of energy that Li atoms should gain to penetrate the layer is drastically reduced and penetration becomes feasible.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000354912200051 Publication Date 2015-04-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447;1932-7455; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited (down) 96 Open Access
Notes ; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl) and the Methusalem program of the Flemish government. H. S is supported by an FWO Pegasus-Long Marie Curie fellowship. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government department EWI. ; Approved Most recent IF: 4.536; 2015 IF: 4.772
Call Number c:irua:126409 Serial 3270
Permanent link to this record
 
 
Author Peelaers, H.; Partoens, B.; Peeters, F.M.
Title Formation and segregation energies of B and P doped and BP codoped silicon nanowires Type A1 Journal article
Year 2006 Publication Nano letters Abbreviated Journal Nano Lett
Volume 6 Issue 12 Pages 2781-2784
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Washington Editor
Language Wos 000242786500026 Publication Date 2006-11-02
Series Editor Series Title Abbreviated Series Title
Series Volume 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 (down) 94 Open Access
Notes Approved Most recent IF: 12.712; 2006 IF: 9.960
Call Number UA @ lucian @ c:irua:62381 Serial 1248
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Author Sahin, H.; Sivek, J.; Li, S.; Partoens, B.; Peeters, F.M.
Title Stone-Wales defects in silicene : formation, stability, and reactivity of defect sites Type A1 Journal article
Year 2013 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 88 Issue 4 Pages 045434-45436
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract During the synthesis of ultrathin materials with hexagonal lattice structure Stone-Wales (SW) type of defects are quite likely to be formed and the existence of such topological defects in the graphenelike structures results in dramatic changes of their electronic and mechanical properties. Here we investigate the formation and reactivity of such SW defects in silicene. We report the energy barrier for the formation of SW defects in freestanding (similar to 2.4 eV) and Ag(111)-supported (similar to 2.8 eV) silicene and found it to be significantly lower than in graphene (similar to 9.2 eV). Moreover, the buckled nature of silicene provides a large energy barrier for the healing of the SW defect and therefore defective silicene is stable even at high temperatures. Silicene with SW defects is semiconducting with a direct band gap of 0.02 eV and this value depends on the concentration of defects. Furthermore, nitrogen substitution in SW-defected silicene shows that the defect lattice sites are the least preferable substitution locations for the N atoms. Our findings show the easy formation of SW defects in silicene and also provide a guideline for band gap engineering in silicene-based materials through such defects.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000322113300007 Publication Date 2013-07-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited (down) 93 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:109805 Serial 3162
Permanent link to this record
 
 
Author Bals, S.; Van Aert, S.; Romero, C.P.; Lauwaet, K.; Van Bael, M.J.; Schoeters, B.; Partoens, B.; Yuecelen, E.; Lievens, P.; Van Tendeloo, G.
Title Atomic scale dynamics of ultrasmall germanium clusters Type A1 Journal article
Year 2012 Publication Nature communications Abbreviated Journal Nat Commun
Volume 3 Issue 897 Pages 897
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract Starting from the gas phase, small clusters can be produced and deposited with huge flexibility with regard to composition, materials choice and cluster size. Despite many advances in experimental characterization, a detailed morphology of such clusters is still lacking. Here we present an atomic scale observation as well as the dynamical behaviour of ultrasmall germanium clusters. Using quantitative scanning transmission electron microscopy in combination with ab initio calculations, we are able to characterize the transition between different equilibrium geometries of a germanium cluster consisting of less than 25 atoms. Seven-membered rings, trigonal prisms and some smaller subunits are identified as possible building blocks that stabilize the structure.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000306099900024 Publication Date 2012-06-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2041-1723; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 12.124 Times cited (down) 90 Open Access
Notes Fwo; Iap; Iwt Approved Most recent IF: 12.124; 2012 IF: 10.015
Call Number UA @ lucian @ c:irua:100340 Serial 183
Permanent link to this record
 
 
Author Vos, W.; de Backer, J.; Devolder, A.; Vanderveken, O.; Verhulst, S.; Salgado, R.; Germonpré, P.; Partoens, B.; Wuyts, F.; Parizel, P.; de Backer, W.
Title Correlation between severity of sleep apnea and upper airway morphology based on advanced anatomical and functional imaging Type A1 Journal article
Year 2007 Publication Journal of biomechanics Abbreviated Journal J Biomech
Volume 40 Issue 10 Pages 2207-2213
Keywords A1 Journal article; Condensed Matter Theory (CMT); Antwerp Surgical Training, Anatomy and Research Centre (ASTARC); Laboratory Experimental Medicine and Pediatrics (LEMP); Translational Neurosciences (TNW)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000248468000011 Publication Date 2006-12-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9290; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.664 Times cited (down) 86 Open Access
Notes Approved Most recent IF: 2.664; 2007 IF: 2.897
Call Number UA @ lucian @ c:irua:62425 Serial 523
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Author de Backer, J.W.; Vos, W.G.; Gorlé, C.D.; Germonpré, P.; Partoens, B.; Wuyts, F.L.; Parizel, P.M.; de Backer, W.
Title Flow analyses in the lower airways: patient-specific model and boundary conditions Type A1 Journal article
Year 2008 Publication Medical engineering and physics Abbreviated Journal Med Eng Phys
Volume 30 Issue 7 Pages 872-879
Keywords A1 Journal article; Condensed Matter Theory (CMT); Antwerp Surgical Training, Anatomy and Research Centre (ASTARC); Laboratory Experimental Medicine and Pediatrics (LEMP)
Abstract Computational fluid dynamics (CFD) is increasingly applied in the respiratory domain. The ability to simulate the flow through a bifurcating tubular system has increased the insight into the internal flow dynamics and the particular characteristics of respiratory flows such as secondary motions and inertial effects. The next step in the evolution is to apply the technique to patient-specific cases, in order to provide more information about pathological airways. This study presents a patient-specific approach where both the geometry and the boundary conditions (BC) are based on individual imaging methods using computed tomography (CT). The internal flow distribution of a 73-year-old female suffering from chronic obstructive pulmonary disease (COPD) is assessed. The validation is performed through the comparison of lung ventilation with gamma scintigraphy. The results show that in order to obtain agreement within the accuracy limits of the gamma scintigraphy scan, both the patient-specific geometry and the BC (driving pressure) play a crucial role. A minimal invasive test (CT scan) supplied enough information to perform an accurate CFD analysis. In the end it was possible to capture the pathological features of the respiratory system using the imaging and computational fluid dynamics techniques. This brings the introduction of this new technique in the clinical practice one step closer.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000259768300009 Publication Date 2007-12-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1350-4533; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.819 Times cited (down) 82 Open Access
Notes Approved Most recent IF: 1.819; 2008 IF: 2.216
Call Number UA @ lucian @ c:irua:71693 Serial 1224
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Author Leenaerts, O.; Partoens, B.; Peeters, F.M.
Title Paramagnetic adsorbates on graphene: a charge transfer analysis Type A1 Journal article
Year 2008 Publication Applied physics letters Abbreviated Journal Appl Phys Lett
Volume 92 Issue 24 Pages 243125,1-3
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We introduce a modified version of the Hirshfeld charge analysis method and demonstrate its accurateness by calculating the charge transfer between the paramagnetic molecule NO2 and graphene. The charge transfer between paramagnetic molecules and a graphene layer as calculated with ab initio methods can crucially depend on the size of the supercell used in the calculation. This has important consequences for adsorption studies involving paramagnetic molecules such as NO2 physisorbed on graphene or on carbon nanotubes. © 2008 American Institute of Physics.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000256934900099 Publication Date 2008-06-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-6951; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.411 Times cited (down) 79 Open Access
Notes This work was supported by the Flemish Science Foundation (FWO-Vl), the NOI-BOF of the University of Antwerp, and the Belgian Science Policy (IAP). Discussions with C. Van Alsenoy are gratefully acknowledged. Approved Most recent IF: 3.411; 2008 IF: 3.726
Call Number UA @ lucian @ c:irua:69619 Serial 2552
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Author Zhang, Z.; Partoens, B.; Chang, K.; Peeters, F.M.
Title First-principles study of transition metal impurities in Si Type A1 Journal article
Year 2008 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 77 Issue 15 Pages 155201,1-8
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000255457400057 Publication Date 2008-04-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited (down) 72 Open Access
Notes Approved Most recent IF: 3.836; 2008 IF: 3.322
Call Number UA @ lucian @ c:irua:68846 Serial 1221
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Author Lobato, I.; Partoens, B.
Title Multiple Dirac particles in AA-stacked graphite and multilayers of graphene Type A1 Journal article
Year 2011 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 83 Issue 16 Pages 165429-165429,9
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract Using the tight-binding formalism we show that in the recently experimentally realized AA-stacked graphite in essence two types of massless relativistic Dirac particles are present with a different effective speed of light. We also investigate how the electronic structure evolves from a single graphene sheet into AA-stacked graphite. It is shown that in contrast to AB-stacked graphene layers, the spectrum of AA-stacked graphene layers can be considered as a superposition of single-layer spectra and only particles with a linear spectrum at the Fermi energy around the K point are present. From the evolution of the band overlap we show that 6 multilayers of AA-stacked graphene already behave as AA-stacked graphite. The evolution of the effective speeds of light of the Dirac particles to their bulk values shows exactly the same behavior. The tight-binding parameters we use to describe AA-stacked graphite and multilayers of graphene are obtained by ab initio calculations.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000290113900005 Publication Date 2011-04-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited (down) 68 Open Access
Notes ; ; Approved Most recent IF: 3.836; 2011 IF: 3.691
Call Number UA @ lucian @ c:irua:89717 Serial 2225
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Author Kong, M.; Partoens, B.; Peeters, F.M.
Title Structural, dynamical and melting properties of two-dimensional clusters of complex plasmas Type A1 Journal article
Year 2003 Publication New journal of physics Abbreviated Journal New J Phys
Volume 5 Issue Pages 23,1-17
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Bristol Editor
Language Wos 000181548000008 Publication Date 2003-03-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1367-2630; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.786 Times cited (down) 67 Open Access
Notes Approved Most recent IF: 3.786; 2003 IF: 2.480
Call Number UA @ lucian @ c:irua:62452 Serial 3232
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Author Peelaers, H.; Hernández-Nieves, A.D.; Leenaerts, O.; Partoens, B.; Peeters, F.M.
Title Vibrational properties of graphene fluoride and graphane Type A1 Journal article
Year 2011 Publication Applied physics letters Abbreviated Journal Appl Phys Lett
Volume 98 Issue 5 Pages 051914
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The vibrational properties of graphene fluoride and graphane are studied using ab initio calculations. We find that both sp(3) bonded derivatives of graphene have different phonon dispersion relations and phonon densities of states as expected from the different masses associated with the attached atoms of fluorine and hydrogen, respectively. These differences manifest themselves in the predicted temperature behavior of the constant-volume specific heat of both compounds. (C) 2011 American Institute of Physics. [doi:10.1063/1.3551712]
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000286988400027 Publication Date 2011-02-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-6951; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.411 Times cited (down) 66 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-V1), the Belgian Science Policy (IAP), and the collaborative project FWO-MINCyT (Contract No. FW /08/01). A.D.H.-N. is also supported by ANPCyT (under Grant No. PICT2008-2236) ; Approved Most recent IF: 3.411; 2011 IF: 3.844
Call Number UA @ lucian @ c:irua:105604 Serial 3844
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Author Leenaerts, O.; Partoens, B.; Peeters, F.M.; Volodin, A.; van Haesendonck, C.
Title The work function of few-layer graphene Type A1 Journal article
Year 2017 Publication Journal of physics : condensed matter Abbreviated Journal
Volume 29 Issue 3 Pages 035003
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract A theoretical and experimental study of the work function of few-layer graphene is reported. The influence of the number of layers on the work function is investigated in the presence of a substrate, a molecular dipole layer, and combinations of the two. The work function of few-layer graphene is almost independent of the number of layers with only a difference between monolayer and multilayer graphene of about 60 meV. In the presence of a charge-donating substrate the charge distribution is found to decay exponentially away from the substrate and this is directly reflected in the work function of few-layer graphene. A dipole layer changes the work function only when placed in between the substrate and few-layer graphene through a change of the charge transfer between the two.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000425250600002 Publication Date 2016-11-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited (down) 61 Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:164938 Serial 8760
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Author Leenaerts, O.; Partoens, B.; Peeters, F.M.
Title Tunable double Dirac cone spectrum in bilayer \alpha-graphyne Type A1 Journal article
Year 2013 Publication Applied physics letters Abbreviated Journal Appl Phys Lett
Volume 103 Issue 1 Pages 013105-4
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Monolayer alpha-graphyne was recently proposed as a new all-carbon material having an electronic spectrum consisting of Dirac cones. Based on a first-principles investigation of bilayer alpha-graphyne, we show that the electronic band structure is qualitatively different from its monolayer form and depends crucially on the stacking mode of the two layers. Two stable stacking modes are found: a configuration with a gapless parabolic band structure, similar to AB stacked bilayer graphene, and another one which exhibits a doubled Dirac-cone spectrum. The latter can be tuned by an electric field with a gap opening rate of 0.3 eA. (C) 2013 AIP Publishing LLC.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000321497200032 Publication Date 2013-07-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-6951; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.411 Times cited (down) 58 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl), the NOI-BOF of the University of Antwerp, and the ESF EuroGRAPHENE project CONGRAN. ; Approved Most recent IF: 3.411; 2013 IF: 3.515
Call Number UA @ lucian @ c:irua:109821 Serial 3740
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Author Janssens, K.L.; Partoens, B.; Peeters, F.M.
Title Magneto-excitons in planar type II quantum dots Type A1 Journal article
Year 2001 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 64 Issue 15 Pages
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We study an exciton in a type-II quantum dot, where the electron is confined in the dot, but the hole is located in the barrier material. The exciton properties are studied as a function of a perpendicular magnetic field using a Hartree-Fock mesh calculation. Our model system consists of a planar quantum disk. Angular momentum (l) transitions are predicted with increasing magnetic field. We, also study the transition from a type-I to a type-H quantum dot which is induced by changing the confinement potential of the hole. For sufficiently large magnetic fields a reentrant behavior is found from l(h) = 0 to l(h) not equal 0 and back to l(h) = 0, which results in a transition from type II to type I.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000171694600068 Publication Date 2002-07-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited (down) 56 Open Access
Notes Approved Most recent IF: 3.836; 2001 IF: NA
Call Number UA @ lucian @ c:irua:37281 Serial 1900
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Author Bekaert, J.; Aperis, A.; Partoens, B.; Oppeneer, P.M.; Milošević, M.V.
Title Evolution of multigap superconductivity in the atomically thin limit : strain-enhanced three-gap superconductivity in monolayer MgB2 Type A1 Journal article
Year 2017 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 96 Issue 9 Pages 094510
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Starting from first principles, we show the formation and evolution of superconducting gaps in MgB2 at its ultrathin limit. Atomically thin MgB2 is distinctly different from bulk MgB2 in that surface states become comparable in electronic density to the bulklike sigma and pi bands. Combining the ab initio electron-phonon coupling with the anisotropic Eliashberg equations, we showthat monolayer MgB2 develops three distinct superconducting gaps, on completely separate parts of the Fermi surface due to the emergent surface contribution. These gaps hybridize nontrivially with every extra monolayer added to the film owing to the opening of additional coupling channels. Furthermore, we reveal that the three-gap superconductivity in monolayer MgB2 is robust over the entire temperature range that stretches up to a considerably high critical temperature of 20 K. The latter can be boosted to >50K under biaxial tensile strain of similar to 4%, which is an enhancement that is stronger than in any other graphene-related superconductor known to date.
Address
Corporate Author Thesis
Publisher American Physical Society Place of Publication New York, N.Y Editor
Language Wos 000410166800008 Publication Date 2017-09-11
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited (down) 56 Open Access
Notes ; This work was supported by TOPBOF-UAntwerp, Research Foundation-Flanders (FWO), the Swedish Research Council (VR), and the Rontgen-Angstrom Cluster. 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). Eliashberg theory calculations were supported through the Swedish National Infrastructure for Computing (SNIC). ; Approved Most recent IF: 3.836
Call Number UA @ lucian @ c:irua:145623 Serial 4741
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