TY  - JOUR
AU  - Verberck, B.
AU  - Vliegenthart, G.A.
AU  - Gompper, G.
TI  - Orientational ordering in solid C60 fullerene-cubane
JO  - The journal of chemical physics
VL  - 130
SN  - 0021-9606
CY  - Melville, NY
PB  - American Institute of Physics
M1  - PreJuSER-4248
SP  - 154510-1- 154510-14
PY  - 2009
N1  - 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).
AB  - 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.
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
C6  - pmid:19388762
UR  - <Go to ISI:>//WOS:000265486300036
DO  - DOI:10.1063/1.3098550
UR  - https://juser.fz-juelich.de/record/4248
ER  -