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Electronic States of Si(001)2×1-C60 Surface

Electronic states of a model cluster C60Si39H32 of the Si(001)2×1-C60 surface are calculated by the DV-Xα-LCAO method. Electrons transfer from the Si surface to C60 molecules. The molecule has an ionicity of C60-2.18. The highest occupied molecular orbital (HOMO) is the dangling bond orbital of the Si surface. Eight occupied orbitals of the C60 molecule near the HOMO have high bondinglike charge density around double bonds between two hexagons and low charge density around single bonds on pentagons. Seven unoccupied orbitals of the C60 molecule near the HOMO have high antibondinglike charge density around double bonds but low charge density around single bonds. The resultant charge density seems to be high around single bonds.