Chemical adsorption of C60 on diamond (100)(2×1) surfaces

Molecular-dynamics simulations (MDSs) and ab initiocalculations are used to investigate the adsorption behavior of C60 molecules on a clean dimer-reconstructed (100)(2×1) diamond surface. C60 molecules have some probability to be adsorbed on the diamond surface at low incident energy (6∼45 eV). Electron-density contours show strong chemical interaction between C60 molecules and the substrate surface. The adsorption property depends strongly on the incident energy and the impacting point. An incident energy of 18 eV may be an appropriate energy to grow a sub-monolayer or monolayer C60 film on a clean C(100)(2×1) surface at room temperature.