Abstract
The adsorption geometries and interface electronic structure of C60 adsorbed on the Si(100)2 × 1 reconstruction surface have been investigated. Twelve adsorption geometries with different adsorption sites and molecular orientations are taken into account. The adsorption energy calculations discover more favorable adsorption geometries of a single C60 molecule. Simulated scanning tunneling microscope (STM) images distinctly show the intramolecular features, which depend only on the molecule orientation. Charge density difference (CDD) analysis and surface work function calculations confirm the negative charge transfers from Si(100)2 × 1 substrate to C60. The orbital hybridization and chemical bonding of interface C and Si atoms are clarified by density of states (DOS) and partial DOS (PDOS) analysis.
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