Structure of layered C₆₀ on Si(100) surface studied by ab initio and classical molecular dynamics simulations

The recent scanning tunnelling microscopy (STM) observations by Hashizume et al. concerning C₆₀ buckeyballs deposited on an Si(100) surface revealed self-aligned c(4×4) and c(4×4) structures. Specific stripes on the buckeyballs in the STM images are also reported and this result proves that the buckeyballs on the Si surface are standing still, showing them to be pseudoatoms. A mixed-basis, all-electron calculation with the Car-Parinnello formalism has been introduced and performed to obtain a detailed understanding of the electronic states and dynamics of a single buckeyball. Based on the knowkedge concerning a single buckeyball, a band structure calculation using the same formalism has been carried out and the experimental results have been explained clearly. A classical molecular dynamics simulation has also been performed to obtain the dynamics of the buckeyball motion on the Si surface.