Dependence of the reconstruction of hydrogen molecule on the coverage of hydrogen atoms on a Diamond surface

초록

The reaction of the gas-phase atomic hydrogen and the hydrogen atom chemisorbed on a diamond surface is studied by use of the classical trajectory approach, especially addressed on the coverage of chemisorbed atoms. Our model for study is based on reaction zone atoms interacting with a finite number of primary system diamond atoms, which are coupled to the heat bath. A LEPS surface is used for the reaction zone interaction. At gas temperature 1800K and surface temperature 300K, we have found the significant difference in the extent of reaction and the reaction time between low coverage hydrate and high hydrate diamond C(001) surface.