Electrortic States of Si(001)2×1-C_<-60> Surface
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概要
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Electronic states of a model cluster C_<60>Si_<39>H_<32> of the Si(001)2×1-C_<60> surface are calculated by the DV-Xα-LCAO method. Electrons transfer from the Si surface to C_<60> molecules. The molecule has an ionicity of C^<-2.18>_<60>. The highest occupied molecular orbital (HOMO) is the dangling bond orbital of the Si surface. Eight occupied orbitals of the C_<60> 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 COO moleculenear 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.
- 社団法人応用物理学会の論文
- 1993-06-30
著者
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Yamaguchi Tsuyoshi
Faculty Of Engineering Shizuoka University
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YAMAGUCHI Tsuyoshi
Faculty of Engineering, Shizuoka University
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