摘要
用EHMO和紧束缚固体能带程序计算了Ru(001)面吸附环丙烷的几何构型、键连能、吸附反应的活化能和吸附体系的成键本质。结果表明,在稳定的吸附体系里不仅环丙烷的电子流向金属,金属电子也向环丙烷的LUMO反馈;环丙烷棱吸附比面吸附有利,并用相关图讨论了吸附差异的原因。所得结论与实验基本相符。
The bonding and configuration of the chemisorption of NH_3 at the on-top and hollow sites of Ni(111) surfaces are calculated and discussd by use of MO theory and energy band theory. The results show that the density of state and crystal orbital overlap population of the adsorption state at the on-top site have superiority over those of hollow site.
