Free Access
J. Chim. Phys.
Volume 95, Number 3, March 1998
Page(s) 561 - 573
DOI: 10.1051/jcp:1998168

J. Chim. Phys. Vol. 95, N°3  p. 561-573

Analytical expressions for atom-fullerene, fullerene-fullerene and fullerene-graphite-surface interaction energies using the surface continuum approximation with an atom-atom van der Waals Buckingham potential

H. Guérin

École Supérieure de Chimie Physique Électronique de Lyon, bâtiment 308, 43 boulevard du 11 novembre 1918, BP. 2077, 69616 Villeurbanne cedex, France

Using the surface continuum approximation of carbon atoms and the interatomic Buckingham potential, new analytic forms for atom-fullerene, fullerene-fullerene and fullerene-graphite interaction energies are obtained and compared with the well-known C 60-C 60 Girifalco potential as well as the C60-graphite potential of Ruoff and Hickman both stemming from the Lennard-Jones LJ(12,6) potential. In addition, the heat of sublimation, the nearest-neighbour distance and the compressibility of fullerite calculated from these new expressions compare favourably with the experimental values and those obtained from the Girifalco potential. The interaction energy of Li@C 60 is also studied.

De nouvelles formes analytiques pour les potentiels d'interaction atome-fullerène, fullerène-fullerène et fullerène-graphite sont obtenues à partir de distributions continues d'atomes de carbone et du potentiel interatomique de Buckingham. Celles-ci sont comparées aux potentiels C 60-C 60 de Girifalco et C 60-graphite de Ruoff et Hickmann résultant tous deux du potentiel de Lennard-Jones LJ(12,6). La chaleur latente de sublimation, la distance entre plus proche voisin et la compressibilité du C60 solide calculées à partir de ces nouvelles expressions sont en bon accord avec les valeurs expérimentales et avec celles obtenues à partir du potentiel de Girifalco. L'énergie d'interaction du système Li@C 60 est également étudiée.

Key words: fullerenes -- Buckingham potential

© EDP Sciences 1998

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