A THEORETICAL-STUDY OF BUCKMINSTERFULLERENE REACTION-PRODUCTS - C-60-60(C)

Several possible structures for reaction products of two buckminsterfu llerene (C60) molecules are presented and discussed. Geometries are op timized with the MNDO and tight-binding methods, followed by single-po int energy calculations using the Hartree-Fock self-consistent field p rocedure and a recently proposed hybrid of Hartree-Fock and density fu nctional theory. Our results are discussed in the context of recent ex perimental evidence of the solid-state polymerization of C60 and the c oalescence of buckminsterfullerene by laser desorption of a film. The theoretical predictions are consistent with a polymerization process t hat proceeds through 2 + 2 cycloaddition of fullerene double bonds.