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Electronic, magnetic and optical properties of Cu, Ag, Au-doped Si clusters

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Abstract

The structural, optical and magnetic properties of Cu, Ag, Au-doped Si7 Clusters have been systematically investigated using density functional theory calculations. The global optimized structures of Cu, Ag, Au-doped Si clusters are predicted to have a lower HOMO–LUMO gap and higher magnetic moment. M-doping (M = Cu, Ag, Au) in Si cluster widens a range of adsorption wavelength, especially Au-doping. The characteristics in electronic density of states (DOSs) show that C5v-Si6Cu has a big asymmetrical spin-up and spin-down. The average atomic moment is 0.428 mμB per atom for the Si6Cu cluster with C5v symmetry, while the average paramagnetic moment is 0.143 mμB per atom for other M-doped (M = Cu, Ag, Au) Si7 clusters.

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Acknowledgments

This study was supported by the National Natural Science Foundation of China (Grant Nos. 51271148 and 50971100), the Research Fund of State Key Laboratory of Solidification Processing in China (Grant No. 30-TP-2009), and the Aeronautic Science Foundation Program of China (Grant No. 2012ZF53073).

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Authors and Affiliations

  1. State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xian, Shaanxi, 710072, China

    Wenqiang Ma & Fuyi Chen

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  1. Wenqiang Ma
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  2. Fuyi Chen
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Correspondence to Wenqiang Ma or Fuyi Chen.

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Ma, W., Chen, F. Electronic, magnetic and optical properties of Cu, Ag, Au-doped Si clusters. J Mol Model 19, 4555–4560 (2013). https://doi.org/10.1007/s00894-013-1961-2

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  • DOI: https://doi.org/10.1007/s00894-013-1961-2

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