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Orientational ordering in solid C60 fullerene-cubane.
- Source :
-
The Journal of chemical physics [J Chem Phys] 2009 Apr 21; Vol. 130 (15), pp. 154510. - Publication Year :
- 2009
-
Abstract
- 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.
Details
- Language :
- English
- ISSN :
- 1089-7690
- Volume :
- 130
- Issue :
- 15
- Database :
- MEDLINE
- Journal :
- The Journal of chemical physics
- Publication Type :
- Academic Journal
- Accession number :
- 19388762
- Full Text :
- https://doi.org/10.1063/1.3098550