• Spectroscopy and Spectral Analysis
  • Vol. 36, Issue 9, 3026 (2016)
LIN Lin1、2 and YANG Ju-cai2、3
Author Affiliations
  • 1[in Chinese]
  • 2[in Chinese]
  • 3[in Chinese]
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    DOI: 10.3964/j.issn.1000-0593(2016)09-3026-07 Cite this Article
    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 Copy Citation Text show less

    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.
    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
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