| Records |
| 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 |
|
Series Issue |
|
Edition |
|
| ISSN |
1434-6028;1434-6036; |
ISBN |
|
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 |
Michel, K.H.; Verberck, B. |
| Title |
Phonon dispersions and piezoelectricity in bulk and multilayers of hexagonal boron nitride |
Type |
A1 Journal article |
| Year |
2011 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
83 |
Issue |
11 |
Pages |
115328-115328,14 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
A unified theory of phonon dispersions and piezoelectricity in bulk and multilayers of hexagonal boron nitride (h-BN) is derived. The dynamical matrix is calculated on the basis of an empirical force constant model of intralayer valence and interlayer van der Waals interactions. Coulomb interactions are calculated by Ewalds method, adapted for the three-dimensional (3D) and the multilayer case. The deformation of the ionic charge distribution with long-wave lattice displacements is taken into account. Special attention is devoted to the nonanalytic long-range Coulomb contribution to the dynamical matrix which is different for the 3D crystal and the multilayer case. Consequently there is a splitting of the transverse optical (TO) and longitudinal optical (LO) phonon branches of E1u symmetry and a discontinuity of the A2u branch at the Γ point in 3D h-BN. No such splitting and discontinuity at Γ are present in multilayer crystals with a finite number N of layers. There a diverging bundle of N overbending optical phonon branches emerges from Γ. Borns long-wave theory is applied and extended for the study of piezoelectricity in layered crystals. While 3D h-BN and h-BN multilayers with an even number of layers (symmetry D6h) are not piezoelectric, multilayers with an uneven number of Nu layers (symmetry D3h) are piezoelectric; the piezoelectric coefficient e1,11 is inversely proportional to Nu. |
| 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 |
000288783700005 |
Publication Date |
2011-03-24 |
| Series Editor |
|
Series Title |
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Abbreviated Series Title |
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| 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 |
82 |
Open Access |
|
| Notes |
; Discussions with G. Heger, B. Partoens, and F. M. Peeters are gratefully acknowledged. This work has been supported by the Flemish Science Foundation (FWO-V1) and the Bijzonder Onderzoeksfonds, Universiteit Antwerpen (BOF-UA). ; |
Approved |
Most recent IF: 3.836; 2011 IF: 3.691 |
| Call Number |
UA @ lucian @ c:irua:89602 |
Serial |
2603 |
| Permanent link to this record |
| |
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| |
| Author |
Verberck, B.; Cambedouzou, J.; Vliegenthart, G.A.; Gompper, G.; Launois, P. |
| Title |
A Monte Carlo study of C70 molecular motion in C70@SWCNT peapods |
Type |
A1 Journal article |
| Year |
2011 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
| Volume |
49 |
Issue |
6 |
Pages |
2007-2021 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
We present Monte Carlo simulations of chains of C70 molecules encapsulated in a single-walled carbon nanotube (SWCNT). For various tube radii R (6.5 Å less-than-or-equals, slant R less-than-or-equals, slant 7.5 Å), we analyze rotational and translational motion of the C70 molecules, as a function of temperature. Apart from reproducing the experimentally well-established lying and standing molecular orientations for small and large tube radii, respectively, we observe, depending on the tube diameter, a variety of molecular motions, orientational flipping of lying molecules, and the migration of molecules resulting in a continual rearrangement of the C70 molecules in clusters of varying lengths. With increasing temperature, the evolution of the pair correlation functions reveals a transition from linear harmonic chain behavior to a hard-sphere liquid, making C70@SWCNT peapods tunable physical realizations of two well-known one-dimensional model 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 |
Oxford |
Editor |
|
| Language |
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Wos |
000288689900025 |
Publication Date |
2011-01-20 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0008-6223; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.337 |
Times cited |
10 |
Open Access |
|
| Notes |
; Helpful discussions with K.H. Michel, P.-A. Albouy and C. Bousige are greatly acknowledged. This work was financially supported by the Research Foundation – Flanders (FWO-Vl). B.V. is a Postdoctoral Fellow of the Research Foundation Flanders (FWO-VI). ; |
Approved |
Most recent IF: 6.337; 2011 IF: 5.378 |
| Call Number |
UA @ lucian @ c:irua:89660 |
Serial |
2201 |
| Permanent link to this record |
| |
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| |
| Author |
Michel, K.H.; Verberck, B. |
| Title |
Theory of phonon dispersions and piezoelectricity in multilayers of hexagonal boron-nitride |
Type |
A1 Journal article |
| Year |
2011 |
Publication |
Physica status solidi: B: basic research |
Abbreviated Journal |
Phys Status Solidi B |
| Volume |
248 |
Issue |
11 |
Pages |
2720-2723 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Taking into account covalent, Coulomb and van der Waals interactions, we construct the dynamical matrix and calculate the phonon dispersion relations for multilayer crystals of hexagonal boron-nitride. Coulomb interactions account for a strong overbending of optical phonons. Applying and extending Born's long-wave theory to the case of multilayer crystals, we calculate the piezoelectric stress constant equation image as a function of the number of layers equation image. In agreement with group theory, we find that equation image for equation image even; for an uneven number equation image of layers we obtain equation image, i.e. the piezoelectric constant decreases as equation image. |
| 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 |
000297517100069 |
Publication Date |
2011-10-18 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0370-1972; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.674 |
Times cited |
13 |
Open Access |
|
| Notes |
; Discussions with G. Heger, B. Partoens and F. M. Peeters are gratefully acknowledged. 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; 2011 IF: 1.316 |
| Call Number |
UA @ lucian @ c:irua:94034 |
Serial |
3618 |
| 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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| Corporate Author |
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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 |
| |
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| |
| Author |
Michel, K.H.; Verberck, B.; Nikolaev, A.V. |
| Title |
Anisotropic packing and one-dimensional fluctuations of C60 molecules in carbon nanotubes |
Type |
A1 Journal article |
| Year |
2005 |
Publication |
Physical review letters |
Abbreviated Journal |
Phys Rev Lett |
| Volume |
95 |
Issue |
18 |
Pages |
185506-185506,4 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The confinement of a C-60 molecule encapsulated in a cylindrical nanotube depends on the tube radius. In small tubes with radius R-T less than or similar to 7 A, a fivefold axis of the molecule coincides with the tube axis. The interaction between C-60 molecules in the nanotube is then described by a O-2-rotor model on a 1D liquid chain with coupling between orientational and displacive correlations. This coupling leads to chain contraction. The structure factor of the 1D liquid is derived. In tubes with a larger radius the molecular centers of mass are displaced off the tube axis. The distinction of two groups of peapods with on- and off-axis molecules suggests an explanation of the apparent splitting of A(g) modes of C-60 in nanotubes measured by resonant Raman scattering. |
| Address |
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| Corporate Author |
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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 |
000232887400041 |
Publication Date |
2005-10-28 |
| 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 |
0031-9007;1079-7114; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
8.462 |
Times cited |
40 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 8.462; 2005 IF: 7.489 |
| Call Number |
UA @ lucian @ c:irua:94717 |
Serial |
127 |
| 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 |
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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 |
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 |
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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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 |
|
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.; Cambedouzou, J.; Vliegenthart, G.A.; Gompper, G.; Launois, P. |
| Title |
Monte Carlo studies of C60- and C70-peapods |
Type |
A1 Journal article |
| Year |
2012 |
Publication |
Fullerenes, nanotubes, and carbon nanostructures |
Abbreviated Journal |
Fuller Nanotub Car N |
| Volume |
20 |
Issue |
4/7 |
Pages |
371-377 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
We present results of Monte Carlo simulations of chains of C-60 and chains of C-70 molecules encapsulated in a single-walled carbon nanotube (SWCNT). We observe the changes in the configuration of the fullerene molecules when varying tube radius and temperature. In particular, the evolution of the pair correlation functions reveal a transition from linear harmonic chain behavior to a hard-sphere liquid upon heating, demonstrating the possibility of tuning properties of C-60- and C-70@SWCNT peapods with radius and temperature. |
| 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 |
000304297500015 |
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 |
1 |
Open Access |
|
| Notes |
; Helpful discussions with K. H. Michel, P.-A. Albouy and C. Bousige are gratefully acknowledged. This work was financially supported by the Research Foundation-Flanders (FWO-Vl). ; |
Approved |
Most recent IF: 1.35; 2012 IF: 0.764 |
| Call Number |
UA @ lucian @ c:irua:99003 |
Serial |
2200 |
| 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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| 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 |
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 |
