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本文对氢化单空位模型中SiH键间的相互作用对总能量的影响进行了计算。据用全略微分重迭(CNDO/2)方法计算的结果,单空位中四个氢原子有较明显的相互作用,四氢原子络合成组是含氢单晶硅中一种合理的氢相关组态模型。The electronic energies of hydrogenated silicon vacancy which has Td symmetry are calculated. Using the method of completely neglecting of differential overlap (CNDO), we find the probability of the formation of the hydride quartet, and the effect of interaction between four SiH units in the model. We conclude that the hydride quartet complex is a more plausible model for the hydrogenated vacancy in crystalline silicon than that with four SiH bonds unrelated one another.







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