CuSin与CuSi-n (n=4~10)团簇电子结构和光学性质的理论研究

doi:10.3964/j.issn.1000-0593(2016)09-3026-07

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Abstract The electronic structure and UV-Vis properties of ground state CuSi_n (n=4～10) and CuSi_n 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 CuSi_n 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 CuSi_n clusters and CuSi_n 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.

Key words：Copper doped silicon clusters;Electronic structure;Absorption spectrum

Received: 2015-09-16 Accepted: 2016-01-12

ZTFLH:

O433.1

Corresponding Authors: YANG Ju-cai E-mail: yangjc@imut.edu.cn

Cite this article:

LIN Lin,YANG Ju-cai. Theoretical Investigation of the Electronic Structure and Optical Properties of CuSi_n and CuSi^-_n Clusters (n=4～10)[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2016, 36(09): 3026-3032.

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https://www.gpxygpfx.com/EN/10.3964/j.issn.1000-0593(2016)09-3026-07 OR https://www.gpxygpfx.com/EN/Y2016/V36/I09/3026

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