69 巻 (2003) 687 号 p. 2510-2516
In order to investigate effects of adherent molecular characteristics and surface temperature on reaction probability and energy transfer to metallic surfaces, we carried out a classical molecular dynamics simulation by using LEPS potential energy surface between an oxygen molecule and a Ag surface. The surface reaction probability of oxygen molecules much depends on the characteristics of adherent molecules as well as the surface temperature. With the increase of adhesion strengh and mass of adherent molecules, both surface reaction probability and the average energy transfer to the surface in reflection cases decrease substantially. The relationship between surface reaction probability and surface temperature is much dependent on the characteristics of adherent molecules. When adhesion energy and mass of adherent molecules are small, the surface reaction probability increases with the increase of surface temperature.