First principles study of the adsorption of C60 on Si(111)

摘要: The adsorption of C60 on Si(111) has been studied by means first-principles density functional calculations. A 2x2 adatom surface reconstruction was used to simulate the terraces 7x7 reconstruction. The structure several possible configurations optimized using ab initio atomic forces, finding good candidates for two different states observed experimentally. While molecule remains closely spherical, silicon substrate appears quite soft, especially adatoms, which move substantially form extra C-Si bonds, at expense breaking Si-Si bonds. structural relaxation a much larger effect energies, strongly depend configuration, than charge transfer.