Theoretical Investigation of the Electronic Structure and Optical Properties of CuSin and CuSi-n Clusters (n=4～10)
LIN Lin1,2, YANG Ju-cai2,3*
1. College of Science, Inner Mongolia University of Technology, Huhhot 010051, China 2. School of Chemical Engineering, Inner Mongolia University of Technology, Huhhot 010051, China 3. School of Energy and Power Engineering, Inner Mongolia University of Technology, Huhhot, 010051, China
Abstract：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 indicate 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 cluster 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.
林 琳1，2, 杨桔材2，3* . CuSin与CuSi-n (n=4~10)团簇电子结构和光学性质的理论研究 [J]. 光谱学与光谱分析, 2016, 36(09): 3026-3032.
LIN Lin1,2, YANG Ju-cai2,3* . Theoretical Investigation of the Electronic Structure and Optical Properties of CuSin and CuSi-n Clusters (n=4～10). SPECTROSCOPY AND SPECTRAL ANALYSIS, 2016, 36(09): 3026-3032.
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