ELECTRONIC STATES OFC60ANDC70MOLECULES ON Si(111)-(7×7) SURFACE

T. Yamaguchi and N. Fujima
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T. Yamaguchi: Faculty of Engineering, Shizuoka University, Hamamatsu 432, Japan
N. Fujima: Faculty of Engineering, Shizuoka University, Hamamatsu 432, Japan

Surface Review and Letters (SRL), 1996, vol. 03, issue 01, 915-921

Abstract: Electronic states are calculated by the DV-Xα-LCAO method for two model clustersC60Si101H60andC70Si101H60of theC60/Si(111)andC70/Si(111)surfaces where fullerene molecules reside at the center of the unfaulted half of the7×7unit cell. For theC60molecule, occupied (unocupied) orbitals near the Fermi level have high charge density around double bonds between two hexagons (around single bonds on pentagons). For theC70molecule, both occupied and unoccupied orbitals have high charge density around single bonds. The charge density of an individual occupied (unoccupied) orbital has a shape like a trigonal doughnut (clover leaves) over theC60molecule, and it is high in three (four) regions over theC70molecule which is nearlyCs(D2)symmetry. These should be compared with the scanning tunneling microscopy images.

Date: 1996
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DOI: 10.1142/S0218625X96001649

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