%0 Journal Article
%A Verberck, B.
%A Vliegenthart, G.A.
%A Gompper, G.
%T Orientational ordering in solid C60 fullerene-cubane
%J The journal of chemical physics
%V 130
%@ 0021-9606
%C Melville, NY
%I American Institute of Physics
%M PreJuSER-4248
%P 154510-1- 154510-14
%D 2009
%Z The authors thank P. Launois, J. Cambedouzou, and K. H. Michel for several helpful discussions. B. V. acknowledges the Research Foundation- Flanders (FWO-Vl) for a Mobility Grant for his stay at the Institut fur Festkorperforschung, Forschungszentrum Julich. B. V. is a Postdoctoral Fellow of the Research Foundation- Flanders (FWO-Vl).
%X We study the structure and phase behavior of fullerene-cubane C(60) x C(8)H(8) 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 C(60) 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 C(60) molecules in solid C(60). Our configuration of orientations supports a doubled periodicity along one of the crystal axes.
%K J (WoSType)
%F PUB:(DE-HGF)16
%9 Journal Article
%$ pmid:19388762
%U <Go to ISI:>//WOS:000265486300036
%R 10.1063/1.3098550
%U https://juser.fz-juelich.de/record/4248