Atomistic molecular dynamics simulations of model C(36) fullerite.
We report atomistic molecular dynamics investigations of a model C(36) fullerite in which the fullerene molecules are modeled as rigid cages over which the carbon atoms occupy fixed interaction sites, distributed in space according to the experimentally known atomic positions in the molecule. Carbon sites belonging to different molecules are assumed to interact via a 12-6 Lennard-Jones-type potential; the parameters of the latter are employed in the framework of a molecular dynamics fitting procedure, through which the ambient condition physical quantities characterizing the hcp structure of solid C(36) are eventually reproduced. We discuss applications of the adopted modelization to the C(36) phases in a temperature range spanning from 300 to 1500 K, and compare the obtained results to the available data for C(36) and other fullerenes, and to the predictions of the well known Girifalco central potential modelization of interactions in fullerenes, as applied to the C(36) case.
Abramo
Maria C
MC
CNISM (Consorzio Nazionale Interuniversitario di Struttura della Materia), Unitá di Messina and Dipartimento di Fisica, Università degli Studi di Messina, Contrada Papardo, Messina, Italy. mcabramo@unime.it
Caccamo
C
C