Molecular dynamics simulations of preferred orientations in the high temperature phase of C-60

Citation
Sl. Chaplot et al., Molecular dynamics simulations of preferred orientations in the high temperature phase of C-60, FUL SCI TEC, 9(3), 2001, pp. 363-374
Citations number
26
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
FULLERENE SCIENCE AND TECHNOLOGY
ISSN journal
1064122X → ACNP
Volume
9
Issue
3
Year of publication
2001
Pages
363 - 374
Database
ISI
SICI code
1064-122X(2001)9:3<363:MDSOPO>2.0.ZU;2-3
Abstract
Molecular dynamics simulations of the high temperature phase of C-60 have b een performed for different intermolecular potentials proposed previously f or the intermolecular interactions in solid C-60, i.e. the van der Waals (v dW) potential and two different bond charge models. In contrast to what has been previously inferred from a mean-field theory, bond charges do lead to a much better reproduction of the experimental results, including the pref erred orientations of the C60 molecule, than the vdW potential.