固体表面上の分子動的過程にたいするシミュレーション技術の開発

概要

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Abstract A new method of a trajectory simulation of dynamical behaviors of a molecule on a solid surface has been developed. A slab of a solid surface, with periodic boundary conditions in two dimensions, is employed in the calculation. In order to maintain the surface temperature, friction and stochastic forces are included in the simulation program. Pairwise potentials are adopted for the interaction between molecule-surface atoms, inner molecule atoms, and surface atoms. The simulation describes the experimental result and provides some important insights into the dynamics of the scattering of a molecule from a solid surface.