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用改进的EHMO量化方法研究了卤代甲烷CH_3X(X=C1,1)在 Pt(1 1 1)面上的化学吸附。用Pt_4原子簇模拟Pt(1 1 1)面,得到卤代甲烷在金属表面不同吸附位置上的吸附高度和结合能,并讨论了 CH_5I和CH_3Cl 吸附机理不同的原因。
The chemical adsorption of CH_3X (X = C1,1) on Pt (1 1 1) surface was studied by a modified EHMO method. The Pt (1 1 1) surface was simulated with Pt_4 clusters, and the adsorption height and binding energy of the methyl halide on different adsorption sites on the metal surface were obtained. The reasons for the different adsorption mechanisms of CH_5I and CH_3Cl were also discussed.