论文信息 - Structural and electronic properties of C70

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 C 70 fullerene cluster in the prolate spheroidal structure of symmetry D 5h . The C 70 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.

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