화학공학소재연구정보센터
Journal of Vacuum Science & Technology B, Vol.12, No.3, 1932-1935, 1994
Electronic States of C-60 Molecules on Si(001)2X1 and Si(111)7X7 Surfaces
Electronic states are calculated by the DV-Xalpha linear combination of atomic orbitals method for two model clusters, C60Si57H44 of the C60/Si(001) surface, where the C60 molecule resides on the trough between dimer rows and C60Si70H46 of the C60/Si(111) surface, where the C60 molecule resides on the center of the unfaulted half of the unit cell. For both clusters, occupied (unoccupied) orbitals of the C60 molecule near the Fermi level have high charge density around double bonds between two hexagons (around single bonds on pentagons). The charge density of individual orbitals has five or more stripes for the former cluster, and it has a shape like a doughnut or trigonal clover leaves for the latter cluster. These should be compared with the scanning tunneling microscopy images.