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000004248 084__ $$2WoS$$aPhysics, Atomic, Molecular & Chemical
000004248 1001_ $$0P:(DE-Juel1)VDB72885$$aVerberck, B.$$b0$$uFZJ
000004248 245__ $$aOrientational ordering in solid C60 fullerene-cubane
000004248 260__ $$aMelville, NY$$bAmerican Institute of Physics$$c2009
000004248 300__ $$a154510-1- 154510-14
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000004248 440_0 $$03145$$aJournal of Chemical Physics$$v130$$x0021-9606
000004248 500__ $$aThe 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).
000004248 520__ $$aWe study the structure and phase behavior of fullerene-cubane C(60) x C(8)H(8) by Monte Carlo simulation. Using a simple potential model capturing the icosahedral and cubic symmetries of its molecular constituents, we reproduce the experimentally observed phase transition from a cubic to an orthorhombic crystal lattice and the accompanying rotational freezing of the C(60) molecules. We elaborate a scheme to identify the low-temperature orientations of individual molecules and to detect a pattern of orientational ordering similar to the arrangement of C(60) molecules in solid C(60). Our configuration of orientations supports a doubled periodicity along one of the crystal axes.
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000004248 65320 $$2Author$$acrystal orientation
000004248 65320 $$2Author$$afullerene compounds
000004248 65320 $$2Author$$aMonte Carlo methods
000004248 65320 $$2Author$$aorganic compounds
000004248 65320 $$2Author$$asolid-state phase transformations
000004248 65320 $$2Author$$aspace groups
000004248 7001_ $$0P:(DE-Juel1)VDB61359$$aVliegenthart, G.A.$$b1$$uFZJ
000004248 7001_ $$0P:(DE-Juel1)130665$$aGompper, G.$$b2$$uFZJ
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