Title
Orientational ordering in solid <tex>$C_{60}$</tex> fullerene-cubane Orientational ordering in solid <tex>$C_{60}$</tex> fullerene-cubane
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
New York, N.Y. ,
Subject
Physics
Chemistry
Source (journal)
The journal of chemical physics. - New York, N.Y.
Volume/pages
130(2009) :15 , p. 154510,1-154510,14
ISSN
0021-9606
ISI
000265486300036
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
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.
E-info
http://link.aip.org/link/?JCPSA6/130/154510/1
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