Title Orientational ordering in solid $C_{60}$ fullerene-cubane Author Verberck, Bart Vliegenthart, Gerard A. Gompper, Gerhard Faculty/Department Faculty of Sciences. Physics Publication type article Publication 2009 New York, N.Y. , 2009 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 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000265486300036&DestLinkType=RelatedRecords&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000265486300036&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000265486300036&DestLinkType=CitingArticles&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 Handle