过渡金属原子在半导体表面上化学吸附理论

The Chemisorption Theory ofTransition-Metal Atom on Semiconductors

本文研究了过渡金属原子d轨道同村底半导体SP杂化轨道之间存在两种不同耦合系数的化学吸附问题,采用自洽的格林函数方法,计算了吸附原子d电子在强、弱耦合态上的占据数,化学吸附能、电荷转移及磁性解磁矩。

A transition-metal atom chemisorption on the surface of semiconductors is studied when the interaction between d-orbitals of the adatom and sp-hybrid atomic orbitals of the substrate semiconductor theve existed two different coupling constants V_(01) and V_(02). A self-consistent Green's function method is used to calculate occupancy nnmbers of strong and weak coupling states, chemisorption energy, charge transfer and magnetic moment of magnetic solution.