Spectroscopy and Spectral Analysis, Volume. 36, Issue 9, 3026(2016)
Theoretical Investigation of the Electronic Structure and Optical Properties of CuSin and CuSi-n Clusters (n=4~10)
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.
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LIN Lin, YANG Ju-cai. Theoretical Investigation of the Electronic Structure and Optical Properties of CuSin and CuSi-n Clusters (n=4~10)[J]. Spectroscopy and Spectral Analysis, 2016, 36(9): 3026
Received: Sep. 16, 2015
Accepted: --
Published Online: Dec. 26, 2016
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