| Photoabsorption Spectra of （SiO2）n （n ≤ 5） Clusters on the Basis of Time-Dependent Density Functional Theory |
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| 引用本文： | 刘丹丹,张红.Photoabsorption Spectra of （SiO2）n （n ≤ 5） Clusters on the Basis of Time-Dependent Density Functional Theory[J].中国物理快报,2010,27(9):77-80. |
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| 作者姓名： | 刘丹丹 张红 |
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| 作者单位： | School of Physical Science and Technology, Sichuan University, Chengdu 610065 |
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| 基金项目： | Supported by the National Natural Science Foundation of China under Grant Nos 10976019 and J0830308. |
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| 摘 要： | The photoabsorption spectra of （SiO2）n （n = 2-5） clusters including isomers （D3h, D2d） structures of （SiO2）3 and （C2v, D2h, D4h） structures of （SiO2）4] are calculated by using time-dependent density-function theory. The equilibrium geometries, the binding energy, the gap between the highest occupied and lowest unoccupied molecular orbitals and vertical ionization potential for corresponding structures are computed using several methods with different types of the basis functions. It is found that the polarizability functions are necessary for the basis functions when optimize the structures of silicon oxide clusters. For different geometries of various clusters and the related isomers, their spectra are very different. Meanwhile, the comparison between using local-density generalized-gradient approximations for exchange-correlation potentials shows that both the calculated spectra present the same spectral feature. We suggest that the calculated photoabsorption spectra could be taken as a tool to elucidate the isomers and dusters structure.
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| 关 键 词： | 二氧化硅 吸收光谱 基础理论 变密度 群功能 平衡几何构型 时间计算 密度函数理论 |
| 收稿时间： | 2010-3-29 |
Photoabsorption Spectra of （SiO2）n （n ≤ 5） Clusters on the Basis of Time-Dependent Density Functional Theory |
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| LIU Dan-Dan,ZHANG Hong.Photoabsorption Spectra of （SiO2）n （n ≤ 5） Clusters on the Basis of Time-Dependent Density Functional Theory[J].Chinese Physics Letters,2010,27(9):77-80. |
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| Authors: | LIU Dan-Dan ZHANG Hong |
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| Affiliation: | ( School of Physical Science and Technology, Sichuan University, Chengdu 610065) |
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