过渡金属原子在离子晶体上的化学吸附

本文研究了一种描写过渡金属原子在离子晶体上的化学吸附模型。其中离子晶体用半无限A—B交替原子链代表,而吸附原子d轨道电子间的库仑排斥作用则用Anderson-Newns方法表述。对d轨道电子与晶体表面相互作用的几种不同耦合常数,用自洽格林函数方法计算了化学吸附能和吸附原子的电荷转移量。讨论了各种自洽解的存在条件和性质,得到了一些有趣的定性结论。关键词：

TRANSITION METAL ATOM CHEMISORPTION ON IONIC CRYSTALS

A model of a transition metal adatom chemisorption on ionic crystals, which is modelled by a semi-infinite chain of alternating A-B atoms, is studied. The Anderson-News approach is adopted to take account of the Coulomb repulsion between the d-orbital electrons of the adatom. Using self-consistent Green's function method, the chemisorption energies and transfer of adatom charge are calculated for different values of the couplilng constant between d-orbital electrons of adatom and surface of ionic crystal Some interesting qualitative conclusions are obtained by discussing the existence conditions and properties of various self-consistent solutions.