| 晶态硅中氢化单空位的络合物模型 |
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| 引用本文： | 戴国才,关大任,邓从豪.晶态硅中氢化单空位的络合物模型[J].物理学报,1986,35(6):709-715. |
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| 作者姓名： | 戴国才 关大任 邓从豪 |
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| 作者单位： | (1)山东大学理论化学研究室; (2)山东大学物理系 |
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| 摘 要： | 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。
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| 收稿时间： | 1985-08-12 |
A COMPLEX MODEL FOR THE HYDROGENATED VACANCY IN CRYSTALLINE SILICON |
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| DAI GUO-CAI,GUAN DA-REN and DENG CONG-HAO.A COMPLEX MODEL FOR THE HYDROGENATED VACANCY IN CRYSTALLINE SILICON[J].Acta Physica Sinica,1986,35(6):709-715. |
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| Authors: | DAI GUO-CAI GUAN DA-REN and DENG CONG-HAO |
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| Abstract: | 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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