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SiHn（n=1-4）和Si2Hn（n=2-6）的结构和光吸收谱第一性原理研究
  • ISSN号：1001-8395
  • 期刊名称：《四川师范大学学报：自然科学版》
  • 时间：0
  • 分类：O561.1[理学—原子与分子物理;理学—物理] O561.3[理学—原子与分子物理;理学—物理]
  • 作者机构：[1]四川大学原子与分子物理研究所,四川成都610065
  • 相关基金：国家自然科学基金（10676025）资助项目
作者： 安芳芳[1], 程新路[1]
关键词： 光吸收谱, 硅-氢团簇, 含时局域密度近似, Photoabsorption spectra, Silicon-hydrogen, Time-dependent local density approximation
中文摘要：

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Si2H2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．

英文摘要：

The structures and photoaborption spectra of Sill, （ n = 1-4）, Si2 H2 and Siz H6 are calculated by using the B3 LYP 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 Si2 H2.5 are predicted. Furthermore, we calculate the photoabsorption spectra of Si2 H2.5 that can be used for comparisons with future experimental investigations. It is shown that with the increase of n the symmetry of Sill increases roughly, the clusters with the even atoms have the higher symmetry than the clusters with the odd. For the Si1-2 Hn clusters, different clusters exhibit different absorption spectra and the absorption spectrum gaps show increasing tendency as the ralues of n increase.

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期刊信息
  • 《四川师范大学学报：自然科学版》
  • 中国科技核心期刊
  • 主管单位:四川省教育厅
  • 主办单位:四川师范大学
  • 主编：王学平
  • 地址：成都市锦江区静安路5号
  • 邮编：610066
  • 邮箱：
  • 电话：028-84760704
  • 国际标准刊号：ISSN：1001-8395
  • 国内统一刊号：ISSN：51-1295/N
  • 邮发代号:
  • 获奖情况:
  • 2009年获“中国科技论文在线优秀期刊”二等奖,2010年获教育部科学技术司第三届“中国高校优秀科...,2010年“四川省科技期刊精品期刊”,2011年中国高校科技期刊研究会“十佳学报”,2011年“2011年度中国精品科技期刊”
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  • 被引量:7680