An Application of Classical Molecular Dynamics Simulation and AB Initio Density-Functional Calculation in Surface Physics

Abstract

Classical molecular dynamics simulation and ab initio mixed basis Car-Parrinello methods are discussed and applied to the investigation of the results of a recently performed STM-based experiment involving the adsorption of C₆₀ molecules on the dimerized Si surface. We show that these methods are capable of providing the theoretical basis for this experiment and test the validity of the associated conjectures.

A mixed-basis all-electron formalism for the Car-Parrinello method is proposed to obtain the detailed understanding of the electronic states and dynamics of surface structure. A band structure calculation using this formalism is performed for the c(4 × 3) structure of C₆₀ adsorbed on Si (100) surface and is compared with the experimental results.