fcc结构过渡金属(100)表面上杂质与吸附原子的相互作用

THE INTERACTION BETWEEN AN ADATOM AND AN IMPURITY ON THE (100) SURFACE OF THE FCC TRANSIT ION-METAL

用Allan的晶体表面模型,导出了紧束缚固体fcc(100)表面格林函数的解析表达式。用格林函数方法,讨论了fcc(100)表面上原子的化学吸附能以及替代杂质与吸附原子相互作用的一般性质。定性地预言了Ni,Pd,Pt(100)表面上过渡金属杂质对吸附H,O影响的趋势。

The model of the crystal surface developed by Allan was used to derive the Green's function of the fcc (100) surface for tight binding solids. The Green's function method is employed to study the general feature of an adsorbate, and to analyse the interaction energy between an adatom and the substitutional impurity atom at metal surface. Finally, the trends in the influence of substitutional impurity atom along transition series on the heat of adsorpotion for oxygen and hydrogen on the fcc (100) surface of Ni, Pd and Pt metal is predicted qualitatively.