CuSi_n与CuSi_n^-(n=4～10)团簇电子结构和光学性质的理论研究（英文）  

Theoretical Investigation of the Electronic Structure and Optical Properties of CuSi_n and CuSi_n^-Clusters(n=4～10)

作　　者：林琳[1,2] 杨桔材[2,3] 

机构地区：[1]内蒙古工业大学理学院,内蒙古呼和浩特010051 [2]内蒙古工业大学化工学院,内蒙古呼和浩特010051 [3]内蒙古工业大学能动学院,内蒙古呼和浩特010051

出　　处：《光谱学与光谱分析》2016年第9期3026-3032,共7页Spectroscopy and Spectral Analysis

基　　金：the National Natural Science Foundation of China(21263010,11562016)

摘　　要：基于密度泛函的B3LYP/6-311+G(d)方法研究基态结构CuSin(n=4~10)和CuSi_n阴离子团簇的电子结构和紫外吸收谱。计算结果表明:(1)中性CuSi_n团簇的带隙要比阴离子团簇的带隙要小,说明阴离子团簇比中性的要稳定;(2)阴离子CuSi5团簇要比相邻的其他团簇稳定;(3)紫外吸收谱可看出中性CuSi_n团簇属弱吸收而阴离子则表现出很强的吸收。对阴离子来说,随着硅原子的增加有红移现象发生。The electronic structure and UV-Vis properties of ground state CuSin（n=4-10）and CuSin anion clusters were studied using B3LYP density functional theory （DFT）at a 6-311＋G （d）level.Calculations in-dicate that：（1）the band gap of neutral CuSin clusters is narrower than their anion,indicating anion clusters are relatively stable;（2）the energy gap and electronic structure calculations indicate that the anion CuSi5 clus-ter is more stable than neighboring clusters;and （3）the UV-Vis spectrum of CuSin clusters and CuSin anions suggests that the neutral clusters are weakly absorbing;the anion clusters are strongly absorbing,and anion clusters with increasing size of the Si atoms experience a redshift in the absorption spectra.

关 键 词：铜掺杂硅团簇 电子结构 吸收谱 

分 类 号：O613.71[理学—无机化学]