Potential energy surface and orientational disorder in solid fullerene C{sub 60}

Journal Article · Tue Aug 01 04:00:00 EDT 1995 · Russian Chemical Bulletin

DOI:https://doi.org/10.1007/BF00714418· OSTI ID:161940

Dzyabchenko, A V ^[1]; D`yachkov, P N ^[2]; Agafonov, V N ^[3]

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1. L. Ya. Karpov Institute of Physical Chemistry, Moscow (Russian Federation)
2. N.S. Kurnakov Institute of General and Inorganic Chemistry, Moscow (Russian Federation)
3. Laboratoire de Chimie Physique, Tours (France)

The polymorphism and molecular disorder in crystalline C{sub 60} have been studied by modeling the optimum packing of fullerene molecules by the atom-atomic potential method. The study includes the calculation of minima and saddle points of the potential energy surface with sorting out of the most common space symmetry groups. Two models of intermolecular potential for C{sub 60} have been checked, one of which assumes effective charges at the centers of C-C bonds. It has been found that the calculated barrier of reorientations is much lower in the case where the concerted character of rotations of different molecules is taken into account. The model of orientational disorder in the face-centered cubic phase is suggested, which is based on consideration of symmetrically arranged equivalent minima separated by low potential barriers.

• OSTI ID: 161940
• Journal Information: Russian Chemical Bulletin, Journal Name: Russian Chemical Bulletin Journal Issue: 8 Vol. 44; ISSN 1066-5285; ISSN RCBUEY
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CRYSTAL STRUCTURE
FCC LATTICES
FULLERENES
MATHEMATICAL MODELS
POTENTIAL ENERGY