First-principles investigation of C60 molecule adsorption on a diamond (1 0 0)-2 × 1 surface

Using first-principles calculations based on density functional theory, we have systematically studied the geometric and electronic properties of a C60 molecule adsorbed on a diamond (1?0?0)-2 ? 1 surface. The results show that the C60 molecule is energetically favored when adsorbed on both trench sites over four dimers (T4) and row sites over two dimers (R2) and the most energetically favored adsorption configuration is that in which a hexagon ring of C60 binds to a dimer of the row sites (R1), i.e. R1(e), which has a very large distortion forming three pores with a maximum opening width of 3.84??. According to our simulations, we found that the adsorption properties are closely related to the local structure of C60 around the binding sites, the geometric deformations of C60 and the substrate, and the number of dangling bonds on the substrate. The calculated electronic structures of some stable adsorption configurations further reveal that by altering the orientation of the adsorbed C60 molecule on the diamond (1?0?0) surface the system with semiconductor properties may turn into one with metallic characteristics.