VAN-DER-WAALS SURFACE-AREAS AND VOLUMES OF FULLERENES

Abstract

We present calculations of van der Waals (vdW) surface area (S) and volume (V) for a variety of carbon fullerence molecules ranging from C-20 to C-240. Also reported are calculations of the inner vdW cavity volume and of the nuclear framework surface area and volume (S-n and V-n). The vdW radius r of a carbon atom is not uniquely defined. so our S and V values are generated for r(min) = 1.47 Angstrom and r(max) = 1.76 Angstrom. Calculation of S and V at intermediate r values indicates that simple linear interpolation between the (r(min), r(max)) limits is accurate to within 1%. We also find that Sn can be calculated to within 1% of the actual value for C-60 and larger fullerenes by assuming all bonds have the C-C bond length of graphite (1.415 Angstrom).