Volume 63, Number 4, August 2003
|538 - 544
|Condensed matter: structure, mechanical and thermal properties
|01 November 2003
Accurate determination of the phase diagram of model fullerenes
Center for Computational Materials Science and Institut für Theoretische Physik TU Wien - Wiedner Hauptstraße 8-10, A-1040 Wien, Austria
Accepted: 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 (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.
PACS: 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
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