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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. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | New York, N.Y. | Editor | ||
Language | Wos | 000265486300036 | Publication Date | 2009-04-22 | |
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 | 8 | Open Access | |
Notes | Approved | Most recent IF: 2.965; 2009 IF: 3.093 | |||
Call Number | UA @ lucian @ c:irua:77258 | Serial | 2519 | ||
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