title: Electronic, magnetic and optical properties of Cu, Ag, Au-doped Si clusters.
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.
authors: State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xian, Shaanxi, 710072, China, npns_mwq@126.com.
authors: Wenqiang
authors: W
authors: Ma
authors: Fuyi
authors: F
authors: Chen
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