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| 001 | 4248 | ||
| 005 | 20240610115527.0 | ||
| 024 | 7 | _ | |a pmid:19388762 |2 pmid |
| 024 | 7 | _ | |a 10.1063/1.3098550 |2 DOI |
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| 084 | _ | _ | |2 WoS |a Physics, Atomic, Molecular & Chemical |
| 100 | 1 | _ | |a Verberck, B. |b 0 |u FZJ |0 P:(DE-Juel1)VDB72885 |
| 245 | _ | _ | |a Orientational ordering in solid C60 fullerene-cubane |
| 260 | _ | _ | |a Melville, NY |b American Institute of Physics |c 2009 |
| 300 | _ | _ | |a 154510-1- 154510-14 |
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| 440 | _ | 0 | |a Journal of Chemical Physics |x 0021-9606 |0 3145 |v 130 |
| 500 | _ | _ | |a 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). |
| 520 | _ | _ | |a 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. |
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| 653 | 2 | 0 | |2 Author |a crystal orientation |
| 653 | 2 | 0 | |2 Author |a fullerene compounds |
| 653 | 2 | 0 | |2 Author |a Monte Carlo methods |
| 653 | 2 | 0 | |2 Author |a organic compounds |
| 653 | 2 | 0 | |2 Author |a solid-state phase transformations |
| 653 | 2 | 0 | |2 Author |a space groups |
| 700 | 1 | _ | |a Vliegenthart, G.A. |b 1 |u FZJ |0 P:(DE-Juel1)VDB61359 |
| 700 | 1 | _ | |a Gompper, G. |b 2 |u FZJ |0 P:(DE-Juel1)130665 |
| 773 | _ | _ | |a 10.1063/1.3098550 |g Vol. 130, p. 154510-1- 154510-14 |p 154510-1- 154510-14 |q 130<154510-1- 154510-14 |0 PERI:(DE-600)1473050-9 |t The @journal of chemical physics |v 130 |y 2009 |x 0021-9606 |
| 856 | 7 | _ | |u http://dx.doi.org/10.1063/1.3098550 |
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