| Records |
| 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 |
|
| 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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| Corporate Author |
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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 |
|
| Notes |
|
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.; 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 |
|
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 |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-9606; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.965 |
Times cited |
7 |
Open Access |
|
| Notes |
|
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. |
| 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. |
| 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 |
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 |
|
Series Issue |
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Edition |
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| ISSN |
1422-0067; |
ISBN |
|
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 |
Verberck, B.; Heresanu, V.; Rouziere, S.; Cambedouzou, J.; Launois, P.; Kovats, E.; Pekker, S.; Vliegenthart, G.A.; Michel, K.H.; Gompper, G. |
| Title |
Fullerene-cubane : X-ray scattering experiments and Monte Carlo simulations |
Type |
A1 Journal article |
| Year |
2008 |
Publication |
Fullerenes, nanotubes, and carbon nanostructures
T2 – 8th Biennial International Workshop on Fullerenes and Atomic Clusters, (IWFAC 2007), JUL 02-06, 2007, St Petersburg, RUSSIA |
Abbreviated Journal |
Fuller Nanotub Car N |
| Volume |
16 |
Issue |
5-6 |
Pages |
293-300 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
We report single-crystal X-ray diffuse scattering measurements on C-60.C8H8 fullerene-cubane showing that the C-60 molecules are orientationally disordered at 300 and 150K and get ordered at low temperatures. Monte Carlo simulations provide further insight in the orientational behavior of both C-60 and C8H8 molecules; low-temperature molecular orientations are predicted. |
| 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 |
000259645200003 |
Publication Date |
2008-09-28 |
| 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 |
1536-383X;1536-4046; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.35 |
Times cited |
6 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 1.35; 2008 IF: 0.680 |
| Call Number |
UA @ lucian @ c:irua:102640 |
Serial |
1295 |
| 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 |
|
Open Access |
|
| Notes |
|
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.; 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 |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.35 |
Times cited |
10 |
Open Access |
|
| Notes |
|
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 |
Michel, K.H.; Verberck, B.; Nikolaev, A.V. |
| Title |
Nanotube field and one-dimensional fluctuations of C60 molecules in carbon nanotubes |
Type |
A1 Journal article |
| Year |
2005 |
Publication |
European physical journal : B : condensed matter and complex systems |
Abbreviated Journal |
Eur Phys J B |
| Volume |
48 |
Issue |
1 |
Pages |
113-124 |
| 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 |
Berlin |
Editor |
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| Language |
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Wos |
000233998600016 |
Publication Date |
2005-12-13 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
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 |
25 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 1.461; 2005 IF: 1.720 |
| Call Number |
UA @ lucian @ c:irua:56408 |
Serial |
2279 |
| 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 |
|
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. |
| Title |
Mercator maps of orientations of a C60 molecule in single-walled nanotubes with distinct radii |
Type |
A1 Journal article |
| Year |
2005 |
Publication |
AIP conference proceedings |
Abbreviated Journal |
|
| Volume |
786 |
Issue |
|
Pages |
69-72 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
We study the confinement of a C-60 molecule encapsulated in a cylindrical nanotube as a function of the tube radius. Drawing the Mercator maps of the potential, we find two distinct molecular orientations; for tubes with small radii, R-T less than or similar to 7 angstrom, a fivefold axis of the molecule coincides with the tube long axis, for larger radii, R-T less than or similar to 8 angstrom, a threefold axis of the molecule coincides with the tube long axis. These different orientations are caused by the relative importance of the repulsive and the attractive parts of the van der Waals potentials of the molecule with the tube wall for small and large tubes respectively. Experimental evidence is provided by the apparent splitting of A(g) modes of the C-60 molecule in resonant Raman scattering. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
Amer inst physics |
Place of Publication |
Melville |
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 |
|
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 |
|
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ lucian @ c:irua:94738 |
Serial |
1993 |
| Permanent link to this record |
| |
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| |
| Author |
Michel, K.H.; Nikolaev, A.V.; Verberck, B. |
| Title |
Theory of crystal structures of polymerized C60-fullerite and fullerides AC60, A=K, Rb, Cs |
Type |
H1 Book chapter |
| Year |
2001 |
Publication |
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Abbreviated Journal |
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| Volume |
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Issue |
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Pages |
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| Keywords |
H1 Book chapter; 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 |
s.l. |
Editor |
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| Language |
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Wos |
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Publication Date |
0000-00-00 |
| Series Editor |
|
Series Title |
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Abbreviated Series Title |
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| Series Volume |
462-465 |
Series Issue |
|
Edition |
|
| ISSN |
|
ISBN |
|
Additional Links |
UA library record; WoS full record; |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ lucian @ c:irua:36883 |
Serial |
3614 |
| Permanent link to this record |
