| Records |
Author  |
Verberck, B.; Michel, K.H.; Nikolaev, A.V. |
| Title |
The C60 molecules in (C60)N@SWCNT peapods: crystal field, intermolecular interactions and dynamics |
Type |
A1 Journal article |
| Year |
2006 |
Publication |
Fullerenes, nanotubes, and carbon nanostructures |
Abbreviated Journal |
Fuller Nanotub Car N |
| Volume |
14 |
Issue |
2/3 |
Pages |
171-178 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
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| 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 |
000238762900006 |
Publication Date |
2006-06-08 |
| 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 |
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 |
10 |
Open Access |
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| Notes |
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Approved |
Most recent IF: 1.35; 2006 IF: 0.462 |
| Call Number |
UA @ lucian @ c:irua:60025 |
Serial |
3518 |
| Permanent link to this record |
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| Author |
Verberck, B.; Nikolaev, A.V.; Michel, K.H. |
| Title |
Orientational charge density waves and the metal-insulator transition in polymerized KC60 |
Type |
A1 Journal article |
| Year |
2004 |
Publication |
AIP conference proceedings |
Abbreviated Journal |
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| Volume |
723 |
Issue |
|
Pages |
339-342 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Polymerized KC60 undergoes a structural phase transition accompanied by a metal-insulator transition around 50 K. To explain the structural aspect, a mechanism involving small orientational deviations of the valence electron density on every C-60 monomer orientational charge density waves (OCDWs) – has already been proposed earlier. In the present work, we address the metal-insulator transition using the OCDW concept. We are inspired by the analogy between a polymer chain exhibiting an OCDW and a linear atomic chain undergoing a static lattice deformation doubling the unit cell: such a deformation implies a band gap at the zone boundary, yielding an insulating state (Peierls instability). Within our view, a similar mechanism occurs in polymerized KC60; the OCDW plays the role of the lattice deformation. We present tight-binding band structure calculations and conclude that the metal-insulator transition can indeed be explained using OCDWs, but that the threedimensionality of the crystal plays an unexpected key role. |
| Address |
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Thesis |
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| Publisher |
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Place of Publication |
New York |
Editor |
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| Language |
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Wos |
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Publication Date |
0000-00-00 |
| 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 |
0094-243x |
ISBN |
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Additional Links |
UA library record; WoS full record; |
| Impact Factor |
|
Times cited |
|
Open Access |
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| Notes |
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Approved |
Most recent IF: NA |
| Call Number |
UA @ lucian @ c:irua:94831 |
Serial |
2513 |
| Permanent link to this record |
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| Author |
Verberck, B.; Nikolaev, A.V.; Michel, K.H. |
| Title |
Orientational charge density waves and the metal-insulator transition in polymerized KC60 |
Type |
A1 Journal article |
| Year |
2005 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
71 |
Issue |
16 |
Pages |
165117-11 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
A theoretical model is presented for the description of the metal-insulator transition which accompanies the structural phase transition at T approximate to 50 K in polymerized KC60. The model involves orientational charge density waves (along the C-60 polymer chains) which were introduced previously for a description of the structural phase transition. A satisfactory qualitative and quantitative understanding is obtained when the three-dimensionality of the crystal and the presence of the K+ counterions is properly taken into account. |
| Address |
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| Corporate Author |
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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 |
000228763100035 |
Publication Date |
2005-04-27 |
| 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 |
1 |
Open Access |
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| Notes |
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Approved |
Most recent IF: 3.836; 2005 IF: 3.185 |
| Call Number |
UA @ lucian @ c:irua:104076 |
Serial |
2514 |
| Permanent link to this record |
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| Author |
Verberck, B.; Nikolaev, A.V.; Michel, K.H. |
| Title |
Theoretical model for the structural phase transition and the metal-insulator transition in polymerized KC60 |
Type |
A1 Journal article |
| Year |
2004 |
Publication |
Fullerenes, nanotubes, and carbon nanostructures
T2 – 6th Biennial International Workshop on Fullerenes and Atomic Clusters, JUN 30-JUL 04, 2003, St Petersburg, RUSSIA |
Abbreviated Journal |
Fuller Nanotub Car N |
| Volume |
12 |
Issue |
1-2 |
Pages |
243-252 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
The recently discovered structural phase transition in Polymerized KC60 at about 50K leads to a doubling of the unit cell volume and is accompanied by a metal-insulator transition. Here, we show that the ((a) over right arrow + (c) over right arrow, (b) over right arrow, (a) over right arrow – (c) over right arrow) superstructure results from orientational charge density waves along the polymer chains and correlated displacements of the K+ ions. The presented model can also account for the metal-insulator transition. The effect is specific for the space group Pmnn of KC60 and is absent in both Rb- and CsC60 (space group 12/m), in agreement with the present experimental knowledge of these compounds. |
| 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 |
000220551600040 |
Publication Date |
2004-03-15 |
| 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 |
| Impact Factor |
1.35 |
Times cited |
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Open Access |
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| Notes |
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Approved |
Most recent IF: 1.35; 2004 IF: 1.117 |
| Call Number |
UA @ lucian @ c:irua:103259 |
Serial |
3607 |
| Permanent link to this record |
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| Author |
Verberck, B.; Nikolaev, A.V.; Michel, K.H. |
| Title |
Theoretical model for the structural phase transition at the metal-insulator transition in polymerized KC60 |
Type |
A1 Journal article |
| Year |
2002 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
| Volume |
66 |
Issue |
16 |
Pages |
165425-165425,14 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The recently discovered structural transition in polymerized KC60 at about 50 K results in a doubling of the unit cell volume and accompanies the metal-insulator transition. Here we show that the ((a) over right arrow+(c) over right arrow,(b) over right arrow,(a) over right arrow-(c) over right arrow) superstructure results from small orientational charge density waves along the polymer chains and concomitant displacements of the surrounding K+ ions. The effect is specific for the space group Pmnn of KC60 and is absent in RbC60 and CsC60 (space group I2/m). The mechanism is relevant for the metal-insulator transition. |
| 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 |
000179286400135 |
Publication Date |
2002-10-30 |
| 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 |
0163-1829;1095-3795; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
10 |
Open Access |
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| Notes |
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Approved |
Most recent IF: 3.836; 2002 IF: NA |
| Call Number |
UA @ lucian @ c:irua:94907 |
Serial |
3608 |
| Permanent link to this record |
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| Author |
Verberck, B.; Okazaki, T.; Tarakina, N.V. |
| Title |
Ordered and disordered packing of coronene molecules in carbon nanotubes |
Type |
A1 Journal article |
| Year |
2013 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| Volume |
15 |
Issue |
41 |
Pages |
18108-18114 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Monte Carlo simulations of coronene molecules in single-walled carbon nanotubes (SWCNTs) and dicoronylene molecules in SWCNTs are performed. Depending on the diameter D of the encapsulating SWCNT, regimes favoring the formation of ordered, one-dimensional (1D) stacks of tilted molecules (D <= 1.7 nm for coronene@SWCNT, 1.5 nm <= D <= 1.7 nm for dicoronylene@SWCNT) and regimes with disordered molecular arrangements and increased translational mobilities enabling the thermally induced polymerization of neighboring molecules resulting in the formation of graphene nanoribbons (GNRs) are observed. The results show that the diameter of the encapsulating nanotube is a crucial parameter for the controlled synthesis of either highly ordered 1D structures or GNR precursors. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
Cambridge |
Editor |
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| Language |
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Wos |
000325400600045 |
Publication Date |
2013-09-05 |
| 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 |
1463-9076;1463-9084; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.123 |
Times cited |
9 |
Open Access |
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| Notes |
; B.V. is a Postdoctoral Fellow of the Research Foundation Flanders (FWO-VI). N.V.T. acknowledges funding by the Bavarian Ministry of Sciences, Research and the Arts. ; |
Approved |
Most recent IF: 4.123; 2013 IF: 4.198 |
| Call Number |
UA @ lucian @ c:irua:112212 |
Serial |
2502 |
| 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 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
53 |
Open Access |
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| 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 |
Verberck, B.; Popov, V.N.; Nikolaev, A.V.; Lamoen, D. |
| Title |
Valence electronic charge density of distorted C60-monomers in polymerized KC60 and RbC60 |
Type |
A1 Journal article |
| Year |
2004 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
121 |
Issue |
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Pages |
321 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
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| 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 |
000222112100035 |
Publication Date |
2004-06-16 |
| 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 |
0021-9606; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.965 |
Times cited |
7 |
Open Access |
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| Notes |
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Approved |
Most recent IF: 2.965; 2004 IF: 3.105 |
| Call Number |
UA @ lucian @ c:irua:47380 |
Serial |
3830 |
| 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 |
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| 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 |
Verberck, B.; Vliegenthart, G.A.; Gompper, G. |
| Title |
Orientational ordering in solid C60 fullerene-cubane |
Type |
A1 Journal article |
| Year |
2009 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
130 |
Issue |
15 |
Pages |
154510,1-154510,14 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
We study the structure and phase behavior of fullerene-cubane C60·C8H8 by Monte Carlo simulation. Using a simple potential model capturing the icosahedral and cubic symmetries of its molecular constituents, we reproduce the experimentally observed phase transition from a cubic to an orthorhombic crystal lattice and the accompanying rotational freezing of the C60 molecules. We elaborate a scheme to identify the low-temperature orientations of individual molecules and to detect a pattern of orientational ordering similar to the arrangement of C60 molecules in solid C60. Our configuration of orientations supports a doubled periodicity along one of the crystal axes. |
| Address |
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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 |
000265486300036 |
Publication Date |
2009-04-22 |
| 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 |
0021-9606; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.965 |
Times cited |
8 |
Open Access |
|
| Notes |
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Approved |
Most recent IF: 2.965; 2009 IF: 3.093 |
| Call Number |
UA @ lucian @ c:irua:77258 |
Serial |
2519 |
| Permanent link to this record |
