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用EHMO法研究了CO在Cu(100)面上的化学吸附行为。选用Cu_5,Cu_9和Cu_(13)三种原子簇模型来模拟Cu(100)表面。得到四重轴空位吸附CO的结合能为33-36Kcal/mol,吸附高度为2.50au;顶位吸附的结合能为25-27Kcal/mol,吸附高度为3.6au。提出了一个CO在Cu(100)面上的吸附机理:四重轴空位吸附为spz→2π~*部分反馈机理;顶位吸附为5σ→dz~2给金属电子机理。并讨论了CO之间相互作用对结合能的影响。
The chemisorption behavior of CO on Cu (100) surface was studied by EHMO method. The Cu (100) surface was modeled by three cluster clusters Cu_5, Cu_9 and Cu_ (13). The binding energies of CO adsorbed on the vacancies of the four axes were 33-36 Kcal / mol and the adsorption heights were 2.50 au. The binding energies of the top sites were 25-27 Kcal / mol and the adsorption heights were 3.6 au. An adsorption mechanism of CO on the Cu (100) surface is proposed: the fourth-axis space adsorption is a spz → 2π ~ * partial feedback mechanism; the top adsorption is 5σ → dz ~ 2 to the metal electron mechanism. The effect of CO on the binding energy was also discussed.