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Title
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Orientational ordering in solid fullerene-cubane
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Author
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Abstract
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| 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. |
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Language
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English
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Source (journal)
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The journal of chemical physics. - New York, N.Y.
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Publication
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New York, N.Y.
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2009
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ISSN
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0021-9606
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Volume/pages
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130
:15
(2009)
, p. 154510,1-154510,14
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ISI
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000265486300036
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Full text (Publisher's DOI)
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