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Studies on optical properties of Si220 nanoclusters via time-dependent density functional theory calculations

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Abstract

The optical properties of bare and hydrogen passivated Si220 nanoclusters(NCs) in four typical motifs(i.e., bulk-like, onion-like, bucky-diamond and icosahedral motifs) were studied via time-dependent density functional theory(TD-DFT) calculations. The calculation results show that there is a significant blue shift in the optical absorption spectra when the Si NCs are passivated with hydrogen. A strong absorption peak in the visible light region appears for the hydrogenated bulk-like, onion-like and bucky-diamond Si NCs.

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Authors and Affiliations

  1. Institute of Theoretical Chemistry, Jilin University, Changchun, 130021, P. R. China

    Wenhua Yang & Wencai Lü

  2. Laboratory of Fiber Materials and Modern Textile, Growing Base for State Key Laboratory, College of Physics, Qingdao University, Qingdao, 266071, P. R. China

    Wenhua Yang, Wencai Lü, Xuyan Xue & Qingjun Zang

  3. Ames Laboratory-US DOE and Department of Physics and Astronomy, Iowa State University, Ames, IA, 50011, USA

    Caizhuang Wang

Authors
  1. Wenhua Yang
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  2. Wencai Lü
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  3. Xuyan Xue
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  4. Qingjun Zang
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  5. Caizhuang Wang
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Correspondence to Wencai Lü.

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Supported by the National Natural Science Foundation of China(No.21273122).

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Yang, W., Lü, W., Xue, X. et al. Studies on optical properties of Si220 nanoclusters via time-dependent density functional theory calculations. Chem. Res. Chin. Univ. 32, 1028–1033 (2016). https://doi.org/10.1007/s40242-016-6085-7

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  • DOI: https://doi.org/10.1007/s40242-016-6085-7

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