| Records |
| Author |
Bousige, C.; Rols, S.; Cambedouzou, J.; Verberck, B.; Pekker, S.; Kováts, É.; Durkó, G.; Jalsovsky, I.; Pellegrini, É.; Launois, P. |
| Title |
Lattice dynamics of a rotor-stator molecular crystal: Fullerene-cubane C60\centerdot C8H8 |
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 |
195413-195413,10 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The dynamics of fullerene-cubane (C60⋅C8H8) cocrystal is studied combining experimental [x-ray diffuse scattering, quasielastic and inelastic neutron scattering (INS)] and simulation (molecular dynamics) investigations. Neutron scattering gives direct evidence of the free rotation of fullerenes and of the libration of cubanes in the high-temperature phase, validating the rotor-stator description of this molecular system. X-ray diffuse scattering shows that orientational disorder survives the order/disorder transition in the low-temperature phase, although the loss of fullerene isotropic rotational diffusion is featured by the appearance of a 2.2 meV mode in the INS spectra. The coupling between INS and simulations allows identifying a degeneracy lift of the cubane librations in the low temperature phase, which is used as a tool for probing the environment of cubane in this phase and for getting further insights into the phase transition mechanism. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000283923500004 |
Publication Date |
2010-11-08 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
16 |
Open Access |
|
Notes  |
; The authors acknowledge P.-A. Albouy and S. Rouziere (LPS, Orsay) for fruitful discussions and for their support during diffuse scattering experiments. Work in Hungary was supported by the Hungarian Research Fund, OTKA under Grant No. K72954. The CS group at the ILL is acknowledged for their support during the MD simulations. ; |
Approved |
Most recent IF: 3.836; 2010 IF: 3.774 |
| Call Number |
UA @ lucian @ c:irua:85801 |
Serial |
1802 |
| Permanent link to this record |
| |
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| |
| Author |
Michel, K.H.; Verberck, B. |
| Title |
Theory of rigid-plane phonon modes in layered crystals |
Type |
A1 Journal article |
| Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
85 |
Issue |
9 |
Pages |
094303-094303,11 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The lattice dynamics of low-frequency rigid-plane modes in metallic (graphene multilayers, GML) and in insulating (hexagonal boron-nitride multilayers, BNML) layered crystals is investigated. The frequencies of shearing and compression (stretching) modes depend on the layer number N and are presented in the form of fan diagrams. The results for GML and BNML are very similar. In both cases, only the interactions (van der Waals and Coulomb) between nearest-neighbor planes are effective, while the interactions between more distant planes are screened. A comparison with recent Raman scattering results on low-frequency shear modes in GML [Tan et al., Nat. Mater., in press, doi: 10.1038/nmat3245, (2012)] is made. Relations with the low-lying rigid-plane phonon dispersions in the bulk materials are established. Master curves, which connect the fan diagram frequencies for any given N, are derived. Static and dynamic thermal correlation functions for rigid-layer shear and compression modes are calculated. The results might be of use for the interpretation of friction force experiments on multilayer crystals. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000301646000006 |
Publication Date |
2012-03-19 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
38 |
Open Access |
|
| Notes |
; The authors are indebted to J. Maultzsch for bringing Ref. 20 to their attention. They thank D. Lamoen, F.M. Peeters, B. Trauzettel, and C. Van Haesendonck for useful discussions. This work has been financially supported by the Research Foundation Flanders (FWO). ; |
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
| Call Number |
UA @ lucian @ c:irua:97787 |
Serial |
3619 |
| Permanent link to this record |
| |
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| |
| Author |
Verberck, B.; Partoens, B.; Peeters, F.M.; Trauzettel, B. |
| Title |
Strain-induced band gaps in bilayer graphene |
Type |
A1 Journal article |
| Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
85 |
Issue |
12 |
Pages |
125403-125403,10 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
We present a tight-binding investigation of strained bilayer graphene within linear elasticity theory, focusing on the different environments experienced by the A and B carbon atoms of the different sublattices. We find that the inequivalence of the A and B atoms is enhanced by the application of perpendicular strain epsilon(zz), which provides a physical mechanism for opening a band gap, most effectively obtained when pulling the two graphene layers apart. In addition, perpendicular strain introduces electron-hole asymmetry and can result in linear electronic dispersion near the K point. Our findings suggest experimental means for strain-engineered band gaps in bilayer graphene. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000301113200005 |
Publication Date |
2012-03-06 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
|
Edition |
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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 |
53 |
Open Access |
|
| Notes |
; The authors would like to acknowledge O. Leenaerts, E. Mariani, K. H. Michel, and J. Schelter for useful discussions. B. V. was financially supported by the Flemish Science Foundation (FWO-Vl). This work was financially supported by the ESF program EuroGraphene under projects CONGRAN and ENTS as well as by the DFG. ; |
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
| Call Number |
UA @ lucian @ c:irua:97181 |
Serial |
3168 |
| Permanent link to this record |
| |
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| |
| Author |
Michel, K.H.; Verberck, B. |
| Title |
Rigid-plane phonons in layered crystals |
Type |
A1 Journal article |
| Year |
2012 |
Publication |
Physica status solidi: B: basic research |
Abbreviated Journal |
Phys Status Solidi B |
| Volume |
249 |
Issue |
12 |
Pages |
2604-2607 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The determination of the layer number ${\cal N}$ in nanoscale thin layered crystals is a challenging problem of technological relevance. In addition to innovative experimental techniques, a thorough knowledge of the underlying lattice dynamics is required. Starting from phenomenological atomic interaction potentials we have carried out an analytical study of the low-frequency optical phonon dispersions in layered crystals. At the gamma point of the two-dimensional Brillouin zone the optical phonon frequencies correspond to rigid-plane shearing and compression modes. We have investigated graphene multilayers (GML) and hexagonal boron-nitride multilayers (BNML). The frequencies show a characteristic dependence on ${\cal N}$. The results which are represented in the form of fan diagrams are very similar for both materials. Due to charge neutrality within layers Coulomb forces play no role, only van der Waals forces between nearest neighbor layers are relevant. The theoretical results agree with recent low-frequency Raman results on rigid-layer modes [Tan et al., Nature Mater. 11, 294 (2012)] in GML and double-resonant Raman scattering data on rigid-layer compression modes [Herziger et al., Phys. Rev. B 85, 235447 (2012)] in GML. (C) 2012 WILEY-VCH Verlag GmbH Co. KGaA, Weinheim |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
Berlin |
Editor |
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| Language |
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Wos |
000312215300072 |
Publication Date |
2012-11-19 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
0370-1972; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.674 |
Times cited |
1 |
Open Access |
|
| Notes |
; This work has been supported by the Flemish Science Foundation (FWO-Vl) and the Bijzonder Onderzoeksfonds, Universiteit Antwerpen (BOF-UA). ; |
Approved |
Most recent IF: 1.674; 2012 IF: 1.489 |
| Call Number |
UA @ lucian @ c:irua:105992 |
Serial |
2907 |
| Permanent link to this record |
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| |
| Author |
Verberck, B.; Tarakina, N.V. |
| Title |
Tubular fullerenes inside carbon nanotubes : optimal molecular orientation versus tube radius |
Type |
A1 Journal article |
| Year |
2011 |
Publication |
European physical journal : B : condensed matter and complex systems |
Abbreviated Journal |
Eur Phys J B |
| Volume |
80 |
Issue |
3 |
Pages |
355-362 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
| Abstract |
We present an investigation of the orientations and positions of tubular fullerene molecules (C90, ..., C200) encapsulated in single-walled carbon nanotubes (SWCNT), a series of so-called fullerene nanopeapods. We find that increasing the tube radius leads to the following succession of energetically stable regimes: (1) lying molecules positioned on the tube's long axis; (2) tilted molecules on the tube's long axis; and (3) lying molecules shifted away from the tube's long axis. As opposed to C70 and C80 molecules encapsulated in a SWCNT, standing orientations do not develop. Our results are relevant for the possible application of molecular-orientation-dependent electronic properties of fullerene nanopeapods, and also for the interpretation of future experiments on double-walled carbon nanotube formation by annealing fullerene peapod systems. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
Berlin |
Editor |
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| Language |
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Wos |
000289576200010 |
Publication Date |
2011-03-14 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
1434-6028;1434-6036; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.461 |
Times cited |
10 |
Open Access |
|
| Notes |
; This work was financially supported by the Research Foundation – Flanders (FWO-VI). B.V. is a Postdoctoral Fellow of the Research Foundation – Flanders (FWO-VI). ; |
Approved |
Most recent IF: 1.461; 2011 IF: 1.534 |
| Call Number |
UA @ lucian @ c:irua:89286 |
Serial |
3738 |
| Permanent link to this record |
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| |
| Author |
Tarakina, N.V.; Verberck, B. |
| Title |
Tubular fullerenes in carbon nanotubes |
Type |
A1 Journal article |
| Year |
2012 |
Publication |
Fullerenes, nanotubes, and carbon nanostructures |
Abbreviated Journal |
Fuller Nanotub Car N |
| Volume |
20 |
Issue |
4-7 |
Pages |
538-542 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
We investigate the optimal orientations and positions of tubular fullerene molecules C-70, C-80 and C-90 encapsulated in single-walled carbon nanotubes (SWCNTs). We find that increasing the tube radius leads to the following succession of energetically stable regimes: 1) lying molecules positioned on the tube's long axis, 2) tilted molecules on the tube's long axis and 3) lying molecules shifted away from the tube's long axis. In the case of C-70 and C-80 molecules, standing on-axis configurations also occur. Our findings are relevant for the possible application of molecular-orientation-dependent electronic properties of fullerene nanopeapods. |
| Address |
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Thesis |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000304297500045 |
Publication Date |
2012-05-14 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
1536-383X;1536-4046; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.35 |
Times cited |
|
Open Access |
|
| Notes |
; This work was financially supported by the Research Foundation – Flanders (FWO-Vl). B. V. is a Postdoctoral Fellow of the Research Foundation-Flanders (FWO-Vl). ; |
Approved |
Most recent IF: 1.35; 2012 IF: 0.764 |
| Call Number |
UA @ lucian @ c:irua:99004 |
Serial |
3737 |
| Permanent link to this record |
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| |
| Author |
Nikolaev, A.V.; Verberck, B.; Ionova, G.V. |
| Title |
Molecular interaction energies and optimal configuration of a cubane dimer |
Type |
A1 Journal article |
| Year |
2010 |
Publication |
International journal of quantum chemistry |
Abbreviated Journal |
Int J Quantum Chem |
| Volume |
110 |
Issue |
5 |
Pages |
1063-1069 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
We have studied the dependence of the binding energy of a cubane dimer on the mutual orientation of and the distance between the composing monomers employing the second-order Møller-Plesset perturbation scheme (MP2) with the cc-pVDZ molecular basis set. We have found that the MP2 contribution from the molecular correlations is responsible for the bound state of the cubane dimer, whereas the Hartree-Fock contribution remains anti-bonding at all intermolecular distances. Starting with two molecules in the standard orientation and centers of mass at (0,0,0) and (0,0,d), respectively, the maximal binding energy is found at d = 5.125 Å and one of the monomers rotated by 45° about the z-axis. This configuration implies that the hydrogen atoms belonging to different monomers tend to repel each other. The results are in agreement with experimental data on the optimal packing of cubane molecules in the solid state. |
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Thesis |
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| Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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| Language |
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Wos |
000274720000011 |
Publication Date |
2009-04-10 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
0020-7608;1097-461X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.92 |
Times cited |
1 |
Open Access |
|
| Notes |
; ; |
Approved |
Most recent IF: 2.92; 2010 IF: 1.302 |
| Call Number |
UA @ lucian @ c:irua:81944 |
Serial |
2179 |
| Permanent link to this record |
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| Author |
Bousige, C.; Rols, S.; Paineau, E.; Rouziere, S.; Mocuta, C.; Verberck, B.; Wright, J.P.; Kataura, H.; Launois, P. |
| Title |
Progressive melting in confined one-dimensional C60 chains |
Type |
A1 Journal article |
| Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
86 |
Issue |
4 |
Pages |
045446 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
C-60 fullerenes confined inside single-walled carbon nanotubes form an archetypal one-dimensional system. X-ray diffraction experiments, from room temperature to 1073 K, reveal an increasing melting phenomenon. Detailed analysis of the sawtooth peak characteristic of the fullerene organization allows the quantitative determination of fluctuations in intermolecular distances. The present results validate the predictions of one-dimensional statistical models. |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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| Language |
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Wos |
000306925300007 |
Publication Date |
2012-08-01 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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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 |
|
Open Access |
|
| Notes |
; ; |
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
| Call Number |
UA @ lucian @ c:irua:100835 |
Serial |
2726 |
| Permanent link to this record |
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| |
| Author |
Verberck, B. |
| Title |
Symmetry-adapted rotator functions for molecules in cylindrical confinement |
Type |
A1 Journal article |
| Year |
2011 |
Publication |
International journal of molecular sciences |
Abbreviated Journal |
Int J Mol Sci |
| Volume |
12 |
Issue |
1 |
Pages |
317-333 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
We present a general description of the formalism of symmetry-adapted rotator functions (SARFs) for molecules in cylindrical confinement. Molecules are considered as clusters of interaction centers (ICs), can have any symmetry, and can display different types of ICs. Cylindrical confinement can be realized by encapsulation in a carbon nanotube (CNT). The potential energy of a molecule surrounded by a CNT can be calculated by evaluating a limited number of terms of an expansion into SARFs, which offers a significant reduction of the computation time. Optimal molecular orientations can be deduced from the resulting potential energy landscape. Examples, including the case of a molecule with cubic symmetry inside a CNT, are discussed. |
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Thesis |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000286583400017 |
Publication Date |
2011-01-13 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
1422-0067; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.226 |
Times cited |
1 |
Open Access |
|
| Notes |
; ; |
Approved |
Most recent IF: 3.226; 2011 IF: NA |
| Call Number |
UA @ lucian @ c:irua:88048 |
Serial |
3402 |
| Permanent link to this record |
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| Author |
Launois, P.; Chorro, M.; Verberck, B.; Albouy, P.-A.; Rouzière, S.; Colson, D.; Forget, A.; Noé, L.; Kataura, H.; Monthioux, M.; Cambedouzou, J. |
| Title |
Transformation of C70 peapods into double walled carbon nanotubes |
Type |
A1 Journal article |
| Year |
2010 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
| Volume |
48 |
Issue |
1 |
Pages |
89-98 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
X-ray diffraction studies comparing the transformation of C(60) and C(70) peapods into double walled carbon nanotubes are presented. The structures of the as-formed DWCNTs are strikingly similar, showing that they are not dependent on the nature of the fullerene precursor. High temperature X-ray diffraction measurements of C(70) peapods below the coalescence temperature show that confined C(70) molecules in large tubes undergo an orientational. transition to free rotations. Fast re-orientations of C(70) molecules allow cyclo-addition between adjacent fullerenes to form, in good agreement with the mechanism of coalescence proposed in the literature for C(60) molecules. (C) 2009 Elsevier Ltd. All rights reserved. |
| Address |
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Thesis |
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| Publisher |
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Place of Publication |
Oxford |
Editor |
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| Language |
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Wos |
000272018800012 |
Publication Date |
2009-08-30 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
0008-6223; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.337 |
Times cited |
27 |
Open Access |
|
| Notes |
; ; |
Approved |
Most recent IF: 6.337; 2010 IF: 4.896 |
| Call Number |
UA @ lucian @ c:irua:94389 |
Serial |
3696 |
| Permanent link to this record |
