Atomic and electronic structures of Si-included C74 cluster studied by HREM and molecular orbital calculations

Abstract

Endohedral fullerenes Si@C74 were produced by direct current and radio-frequency hybrid arc-discharge. Atomic structure analysis and structural optimization of the Si@C74 were carried out by high-resolution electron microscopy, image simulation, molecular mechanics and ab initio molecular orbital calculations. Total steric energy of the Si@C74 was the lowest in the present calculation of C60–C76 clusters. The energy gap of the Si@C74 was calculated to be 0.098 eV, and the heat of formation per carbon atom is almost the same as that of the C60 cluster.