Electronic States of Fullerenes on Silicon Surfaces
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Electronic states of a model cluster C_<70>Si_<70>H_<46> of the C_<70> molecule on the Si(111)7×7 surface are calculated by the discrete variational Xα (DV-Xα) method with the linear combination of atomic orbital (LCAO) basis. Due to the electron transfer from the Si substrate, the molecule has an ionicity, C^<-2.31>_<70>. The highest occupied molecular orbital (HOMO) is the dangling bond orbital of the Si surface. Six occupied orbitals and five unoccupied orbitals near the HOMO of the C_<70> molecule have high charge density around single bonds on pentagons. The maximum point of these charge densities over one half of the C_<70> molecule is about 0.5 Å higher than that over the other half of the C_<70> molecule. The charge density of three occupied (two unoccupied) nearly degenerate orbitals is high in three (four) regions over the C_<70> molecule which has nearly C_S (D_2) symmetry. This should be compared with the STM images of the adsorbed C_<70> molecule.
- 社団法人応用物理学会の論文
- 1994-06-30
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