Journal Article

PreJuSER-4248

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Orientational ordering in solid C60 fullerene-cubane

Verberck, B.FZJ* ; Vliegenthart, G. A.FZJ* ; Gompper, G.FZJ*

2009
American Institute of Physics Melville, NY

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Please use a persistent id in citations: http://hdl.handle.net/2128/18975  doi:10.1063/1.3098550

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.

Keyword(s): J ; crystal orientation (auto) ; fullerene compounds (auto) ; Monte Carlo methods (auto) ; organic compounds (auto) ; solid-state phase transformations (auto) ; space groups (auto)

Note: 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).

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Contributing Institute(s):

1. Theorie der Weichen Materie und Biophysik (IFF-2)
2. Theorie der Weichen Materie und Biophysik (IAS-2)
3. Jülich Aachen Research Alliance - High-Performance Computing (JARA-HPC)

Research Program(s):

1. Kondensierte Materie (P54)

Appears in the scientific report 2009

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Database coverage:

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