| SiH_n(n=1-4)和Si_2H_n(n=2-6)的结构和光吸收谱第一性原理研究 |
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| 引用本文： | 安芳芳,程新路.SiH_n(n=1-4)和Si_2H_n(n=2-6)的结构和光吸收谱第一性原理研究[J].四川师范大学学报(自然科学版),2009,32(4). |
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| 作者姓名： | 安芳芳 程新路 |
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| 作者单位： | 四川大学,原子与分子物理研究所,四川,成都,610065 |
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| 摘 要： | 采用密度泛函理论的杂化密度泛函B3LYP方法和基于含时密度泛函理论的赝势平面波方法,结合含时局域密度近似,计算了SiHn(n=1-4)和Si2H6分子团簇结构和光吸收谱,结果与现有实验值相一致.并从理论上预测了Si2H2-5的团簇结构,同时为实验提供了Si2H2-5光吸收特征谱.对Si-H分子团簇结构研究表明:随着H含量提高,SiHn分子对称性有所提高,Si2Hn分子中原子数目为偶数的对称性较好.对于Si1-2Hn分子团簇,光吸收谱能隙随着n的增大整体而呈增大趋势,且不同分子团簇结构的吸收峰对应不同位置和形状.
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| 关 键 词： | 光吸收谱 硅-氢团簇 含时局域密度近似 |
Study on First-principles for Structures and Photoabsorption Spectra of SiH_n(n=1-4) and Si_2H_n(n=2-6) |
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| AN Fang-fang,CHENG Xing-lu.Study on First-principles for Structures and Photoabsorption Spectra of SiH_n(n=1-4) and Si_2H_n(n=2-6)[J].Journal of Sichuan Normal University(Natural Science),2009,32(4). |
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| Authors: | AN Fang-fang CHENG Xing-lu |
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| Institution: | Institute of Atomic and Molecular Physics;Sichuan University;Chengdu 610065;Sichuan |
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| Abstract: | The structures and photoaborption spectra of SiHn(n=1-4),Si2H2 and Si2H6 are calculated by using the B3LYP method of density functional theory and the pseudo-potential plane wave method of time-dependent DFT,and by integrating with the time-dependent local density approximation.The results are all in good agreement with the experimental values.And the ground-state structures of Si2H2-5 are predicted.Furthermore,we calculate the photoabsorption spectra of Si2H2-5 that can be used for comparisons with future ... |
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| Keywords: | Photoabsorption spectra Silicon-hydrogen Time-dependent local density approximation |
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