Electronic States of C_<60> Molecule on Si (001)2×1 Surface

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概要

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• Electronic states are calculated by the DV-X_α-LCAO method for two model clusters C_<60>Si_<57>H_<44> and C_<60>Si_<41>H_<36> of the C_<60>/Si(001) surface, where the C_<60> molecule resides on four and two Si dimers, respectively. Due to the electron transfer from the Si surface, the C_<60> molecule of the former (latter) cluster has ionicity -2.44 (-1.96). The highest occupied molecular orbital (HOMO) of the C_<60> molecule of the former cluster is lower than that of the latter cluster. This implies that the C_<60> molecule of the former cluster is more stable than that of the latter cluster. For both clusters, occupied (unoccupied) orbitals of the C_<60> molecule near the HOMO have high charge density around double bonds between two hexagons (around single bonds on pentagons). The charge density of an orbital has 4 or more stripes which should be compared with the scanning tunneling microscopy images.

• 社団法人日本物理学会の論文
• 1993-10-15

著者

• Yamaguchi Tomohiko

  Department Of Chemical Systems National Institute Of Materials And Chemical Research (nimc)

• Tsuyoshi Yamaguchi

  Faculty Of Engineering Shizuoka University

• Yamaguchi Tsuyoshi

  Faculty Of Engineering Shizuoka University

• Yamaguchi Toshihisa

  Department Of Applied Physics Chubu Institute Of Technology

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