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Author Michel, K.H.; Verberck, B.; Nikolaev, A.V. doi  openurl
  Title Nanotube field and one-dimensional fluctuations of C60 molecules in carbon nanotubes Type A1 Journal article
  Year (down) 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  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Berlin Editor  
  Language Wos 000233998600016 Publication Date 2005-12-13  
  Series Editor Series Title Abbreviated Series Title  
  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 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
 
 
Author Michel, K.H.; Verberck, B.; Nikolaev, A.V. url  doi
openurl 
  Title Anisotropic packing and one-dimensional fluctuations of C60 molecules in carbon nanotubes Type A1 Journal article
  Year (down) 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  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos 000232887400041 Publication Date 2005-10-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0031-9007;1079-7114; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 8.462 Times cited 40 Open Access  
  Notes Approved Most recent IF: 8.462; 2005 IF: 7.489  
  Call Number UA @ lucian @ c:irua:94717 Serial 127  
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Author Verberck, B.; Nikolaev, A.V.; Michel, K.H. pdf  doi
openurl 
  Title Orientational charge density waves and the metal-insulator transition in polymerized KC60 Type A1 Journal article
  Year (down) 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  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000228763100035 Publication Date 2005-04-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 1 Open Access  
  Notes Approved Most recent IF: 3.836; 2005 IF: 3.185  
  Call Number UA @ lucian @ c:irua:104076 Serial 2514  
Permanent link to this record
 
 
Author Michel, K.H.; Verberck, B.; Nikolaev, A. openurl 
  Title Mercator maps of orientations of a C60 molecule in single-walled nanotubes with distinct radii Type A1 Journal article
  Year (down) 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  
  Corporate Author Thesis  
  Publisher Amer inst physics Place of Publication Melville Editor  
  Language Wos Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0094-243x 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:94738 Serial 1993  
Permanent link to this record
 
 
Author Verberck, B.; Popov, V.N.; Nikolaev, A.V.; Lamoen, D. doi  openurl
  Title Valence electronic charge density of distorted C60-monomers in polymerized KC60 and RbC60 Type A1 Journal article
  Year (down) 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  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos 000222112100035 Publication Date 2004-06-16  
  Series Editor Series Title Abbreviated Series Title  
  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
 
 
Author Verberck, B.; Nikolaev, A.V.; Michel, K.H. doi  openurl
  Title Theoretical model for the structural phase transition and the metal-insulator transition in polymerized KC60 Type A1 Journal article
  Year (down) 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  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000220551600040 Publication Date 2004-03-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1536-383X;1536-4046; ISBN 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  
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Author Verberck, B.; Nikolaev, A.V.; Michel, K.H. openurl 
  Title Orientational charge density waves and the metal-insulator transition in polymerized KC60 Type A1 Journal article
  Year (down) 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  
  Corporate Author Thesis  
  Publisher Place of Publication New York Editor  
  Language Wos Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0094-243x 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:94831 Serial 2513  
Permanent link to this record
 
 
Author Verberck, B.; Nikolaev, A.V.; Michel, K.H. url  doi
openurl 
  Title Theoretical model for the structural phase transition at the metal-insulator transition in polymerized KC60 Type A1 Journal article
  Year (down) 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  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000179286400135 Publication Date 2002-10-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 10 Open Access  
  Notes Approved Most recent IF: 3.836; 2002 IF: NA  
  Call Number UA @ lucian @ c:irua:94907 Serial 3608  
Permanent link to this record
 
 
Author Verberck, B.; Michel, K.H.; Nikolaev, A.V. pdf  doi
openurl 
  Title Crystal structures of polymerized fullerides AC60, A=K, Rb, Cs, and alkali-mediated interactions Type A1 Journal article
  Year (down) 2002 Publication The journal of chemical physics Abbreviated Journal J Chem Phys  
  Volume 116 Issue 23 Pages 10462-10474  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Starting from a model of rigid interacting C-60 polymer chains on an orthorhombic lattice, we study the mutual orientation of the chains and the stability of the crystalline structures Pmnn and I2/m. We take into account (i) van der Waals interactions and electric quadrupole interactions between C-60 monomers on different chains as well as (ii) interactions of the monomers with the surrounding alkali atoms. The direct interactions (i) always lead to an antiferrorotational structure Pmnn with alternate orientation of the C-60 chains in planes (001). The interactions (ii) with the alkalis consist of two parts: translation-rotation (TR) coupling where the orientations of the chains interact with displacements of the alkalis, and quadrupolar electronic polarizability (ep) coupling, where the electric quadrupoles on the C-60 monomers interact with induced quadrupoles due to excited electronic d-states of the alkalis. Both interactions (ii) lead to an effective orientation-orientation interaction between the C-60 chains and always favor the ferrorotational structure I2/m, where C-60 chains have a same orientation. The structures Pmnn for KC60 and I2/m for Rb- and CsC60 are the result of a competition between the direct interaction (i) and the alkali-mediated interactions (ii). In Rb- and CsC60 the latter are found to be dominant, the preponderant role being played by the quadrupolar electronic polarizability of the alkali ions. (C) 2002 American Institute of Physics.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos 000175905800044 Publication Date 2002-07-26  
  Series Editor Series Title Abbreviated Series Title  
  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 12 Open Access  
  Notes Approved Most recent IF: 2.965; 2002 IF: 2.998  
  Call Number UA @ lucian @ c:irua:103350 Serial 578  
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Author Michel, K.H.; Nikolaev, A.V.; Verberck, B. openurl 
  Title Theory of crystal structures of polymerized C60-fullerite and fullerides AC60, A=K, Rb, Cs Type H1 Book chapter
  Year (down) 2001 Publication Abbreviated Journal  
  Volume Issue Pages  
  Keywords H1 Book chapter; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication s.l. Editor  
  Language Wos Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  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  
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