Oxidation Effects on the Electronic Properties of Hydrogenated Silicon Clusters
- 期刊名字:結(jié)構(gòu)化學(xué)
- 文件大?。?/li>
- 論文作者:LIU Guang-Hua,DENG Xiao-Yan
- 作者單位:Department of Physics,School of Physics
- 更新時(shí)間:2023-02-14
- 下載次數(shù):次
論文簡介
The geometric and electronic properties of some hydrogenated silicon clusters in the presence of oxygen on the surface have been investigated. The density functional theory with generalized gradient approximation functional was applied in our calculations. By calculating the total energy, the double bond Si=O is shown to be more stable than the bridge bond Si-O-Si for large size oxidized clusters. The results of Mulliken population analysis indicate that a so-called passivation effect is enhanced by oxidization effects. From the energy band structures and density of states, we find that some localized states are induced by the p-orbital of O atom mainly and reduce the energy gaps substantially.
論文截圖
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