Europhys. Lett.
Volume 63, Number 4, August 2003
Page(s) 538 - 544
Section Condensed matter: structure, mechanical and thermal properties
Published online 01 November 2003
DOI: 10.1209/epl/i2003-00556-5
Europhys. Lett., 63 (4) , pp. 538-544 (2003)

Accurate determination of the phase diagram of model fullerenes

E. Schöll-Paschinger and G. Kahl

Center for Computational Materials Science and Institut für Theoretische Physik TU Wien - Wiedner Hauptstraße 8-10, A-1040 Wien, Austria

(Received 10 July 2002; accepted in final form 12 June 2003)

It is by now well established that the self-consistent Ornstein-Zernike approximation (SCOZA) is able to provide accurate data for the location of the liquid-vapour coexistence curve and for the critical point of simple fluids. However, up to now applications of the SCOZA were restricted only to a rather small variety of interatomic potentials. In this contribution we present an extension of the SCOZA which offers access to a considerably larger class of systems. As an example, we present results for model fullerenes $\chem{C}$ $_{n \ge 60}$ (characterised by the sphericalized Girifalco potentials) and thus contribute to the still open question on the existence of the liquid phase and on the size of the liquid pocket in the phase diagram of fullerenes.

61.20.Gy - Theory and models of liquid structure.
61.48.+c - Fullerenes and fullerene-related materials.
64.70.Fx - Liquid-vapor transitions.

© EDP Sciences 2003