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我们已把研究分子性质的半经验CNDO自治场分子轨道法用于计算模拟共价半导体的集团X_3X_(12)＇(X代表硅、金刚石或锗原子,X＇是集团边界上相应的虚拟原子),经过重新确定成键参数和恰当地选取边界原子的电负性参数,所得结果能比较满意地描写晶体的一些性质.本文报道用相同的计算方案研究氢、氟和氯原子在Si(111)表面上化学吸附性质的结果.与其它理论研究的结果比较表明,这种修改后的CNDO方案可以用于研究共价半导体表面上的化学吸附问题.
We have used the semi-empirical CNDO autonomous molecular orbital method to study the properties of molecules to calculate the group X_3X_ (12) ’(X stands for silicon, diamond or germanium atoms and X’ is the corresponding virtual atom on the group boundary) that simulates covalent semiconductors. , Some new properties of the crystal can be described satisfactorily by re-determining the bonding parameters and properly selecting the electronegativity parameters of the boundary atoms.In this paper, we report the same calculation scheme of hydrogen, fluorine and chlorine in Si (111) The results of chemisorption on the surface.Comparisons with the results of other theoretical studies show that the modified CNDO scheme can be used to study the chemisorption on the surface of covalent semiconductors.