关键词: 
化学吸附 /
钝化 /
超级原胞 /
相互作用

摘要: 用TB LMTO方法研究单层的S原子在理想的GaAs(1 0 0 )表面的化学吸附 ,对GaAs(1 0 0 )表面是Ga 和As 中断两种情况分别进行考虑 .计算了S原子在不同位置的吸附能、吸附体系与清洁的GaAs(1 0 0 )表面的层投影态密度 ,以及电子转移情况 .结果表明 ,两种情况下S原子都是桥位吸附最稳定 ,S Ga相互作用比S As稍强 ,S钝化GaAs(1 0 0 )表面可以取得明显的钝化效果. The adsorption of one monolayer S atoms on an ideal GaAs(10 0) surface is studied by using the self-consistent tight-binding linear muffin- tin orbital method. The S atoms chemisorption on Ga-terminated and As-terminat ed surface are considered respectively. Adsorption energies of a S atom on diffe rent sites are calculated. The layer projected density of states for S atoms cov ered GaAs(100) surface is studied and compared with that of the clean surface. T he charge transfer is investigated. It is...