Structural and electronic properties of C₇₀

Abstract

Using the Car-Parrinello method based on the local density approximation of density functional theory, we have investigated the structural and electronic properties of the C70 fullerene cluster in the prolate spheroidal structure of symmetry D5h. The C70 structure has been fully relaxed and an interesting pattern of deformations obtained. The electronic structure is in satisfactory agreement with photoemission data. Comparison is made with other theoretical results. © 1992.