Atomic and electronic structures of Si-included C-74 cluster studied by HREM and molecular orbital calculations

作者：Oku T^*; Narita I; Hatakeyama R; Hirata T; Sato N; Mieno T; Sato N

来源：Diamond and Related Materials, 2002, 11(3-6): 935-939.

DOI：10.1016/S0925-9635(01)00604-5

• carbon
• transmission electron microscopy
• computer simulation
• silicon

Endohedral fullerenes Si@C-74 were produced by direct current and radio-frequency hybrid are-discharge. Atomic structure analysis and structural optimization of the Si@C-74 were carried out by high-resolution electron microscopy, image simulation, molecular mechanics and ab initio molecular orbital calculations. Total steric energy of the Si@C-74 was the lowest in the present calculation of C-60-C-76 clusters. The energy gap of the Si@C-74 was calculated to be 0.098 eV, and the heat of formation per carbon atom is almost the same as that of the C-60 Cluster.

• 出版日期2002-6