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本文应用CNDO/2方法研究了非金属原子在Si(111)表面单重顶位上的化学吸附,得到了束缚能、键长以及电荷分布等与吸附原子和Si(111)表面形成的共价键强弱间的对应关系.
In this paper, the chemical adsorption of nonmetal atoms on the single top of Si (111) surface has been studied by the CNDO / 2 method. The covalentness of bond energy, bond length and charge distribution with the formation of Si (111) The relationship between the key strength.