Anisotropic Anharmonic Vibrations of the Surface S-Ni and Cl-Ni Bonds in c(2×2)S and Cl/Ni(100) Systems Studied by Molecular Dynamics

概要

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The vibrational anisotropy and anharmonicity of the surface adsorbate-substrate bonds inc(2 x 2)S and Cl/Ni(100) systeuns were investigated by means of classical molecular dynamicscalculations. The obtained results were compared to those experimentally given by surfaceextended X-ray absorption fine structure and high-resoltztion electron energy loss spectroscopies.Good agreement between calculated and experimental results indicates high reliability of thepresent method. The calculations allow us to distinguish the coznponent of motions parallelto the surface from the normal one. In both systems, the mean-square displacements of theadsorbates were found to be noticeably greater in the normal direction than in the lateral one.On the other hand, it was revealed that the rrxean-square relative displacement concerning theS -Ni pair is enhanced in the vertical direction, while that of the Cl -Ni one shows less directionaldependence. Such a difference can simply be understood frorn the local surface geoznetries.
社団法人日本物理学会の論文
1997-05-15