Electronic States of Fullerenes Adsorbed on Si(111)7×7 Surface

概要

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Electronic states are calculated by the DV-Xα-LCAO method for two model clusters C_<60>Si_<101>H_<60> and C_<70>Si_<101>H_<60> of the C_<60>/Si(111) and C_<70>/Si(111) surfaces where fullerene molecules reside on the center of the unfaulted half of the 7×7 unit cell. Due to the electron transfer from the Si substrate, the molecules have ionicities, C^<-3. 35>_<60> and C^<-2. 63>_70. For C_<60> molecule, occupied (unoccupied) orbitals near the Fermi level have high charge density around double bonds between two hexagons (around single bonds on pentagons). For C_<70> molecule, 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 C_<60> molecule, and it is high in three (four) regions over C_<70> molecule which is nearly C_s (D_2) symmetry. These should be compared with the scanning tunneling microscopy images.
社団法人日本物理学会の論文
1995-04-15