CuSin 与CuSi-n（n=4~10）团簇电子结构和光学性质的理论研究

摘要

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.%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 CuSin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CuSin 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 CuSin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。