Molecular interactions in fullerenes and equilibrium of higher fullerites C76 and C84 with their vapors

V. I. Zubov; N. P. Tretiakov; I. V. Zubov

doi:10.1007/s100510070101

EPJ

Molecular interactions in fullerenes and equilibrium of higher fullerites C₇₆ and C₈₄ with their vapors

V. I. Zubov¹^,2, N. P. Tretiakov² and I. V. Zubov²

¹ Department of Theoretical Physics, People's Friendship University, Moscow, Russia
² Instituto de Física, Universidade Federal de Goiás, Goiânia - GO, Brazil

Received: 13 January 2000
Revised: 18 June 2000
Published online: 15 October 2000

Abstract

From simple topological considerations on the molecular shapes, a new method for calculating the coefficients of the Girifalco intermolecular potential for various fullerenes is proposed. This eliminates the necessity for fitting the coefficients to data of measurements for each specific fullerene. We calculate them for C₇₆ and C₈₄ and apply this potential to perform research on the equilibrium of these fullerites with their vapors. The temperature dependence of the lattice parameters, the saturated vapor pressures and the enthalpies of sublimation is studied. Results are in good agreement with available experimental data.

PACS: 34.20.Gj – Intermolecular and atom-molecule potentials and forces / 61.48.+c – Fullerenes and fullerene-related materials / 64.70.Hz – Solid-vapor transitions