张开明, 徐永年, 谢希德
理论物理通讯. 1983, 2(3): 1065-1073.
In the present paper the cluster model and charge self-consistent method are used to study the chemisorpti on Si(lll1), Ge(111), and GaAs(110) surfaces. The parameters in the calculations are selected to fit the respective bulk energy bands of Si, Ge, and GaAs. Some general rules of chemisorpti on Si(ll1) and Ge(ll1) are investigated and speculated. The three-fold hollow site geometry is favorable for group iii metals on Si(lll), whereas the one-fold top site is more stable for group vii elements, the reason being probably one of the favorable charge distribution. However, the situation for chemisorpti on Ge(ll1) is somewhat different. The adsorptions of group iii and v elements on GaAs(110) are also considered. The possible chemisorption geometries and the related electronic states for these systems are calculated and discussed.