Electronic, magnetic and optical properties of Cu, Ag, Au-doped Si clusters. 2013

Wenqiang Ma, and Fuyi Chen
State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xian, Shaanxi, 710072, China, npns_mwq@126.com.

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.

UI MeSH Term Description Entries

Related Publications

Wenqiang Ma, and Fuyi Chen
January 2008, The Journal of chemical physics,
Wenqiang Ma, and Fuyi Chen
February 2014, The Journal of chemical physics,
Wenqiang Ma, and Fuyi Chen
February 1987, Physical review. B, Condensed matter,
Wenqiang Ma, and Fuyi Chen
January 2003, Chemical Society reviews,
Wenqiang Ma, and Fuyi Chen
June 2010, Dalton transactions (Cambridge, England : 2003),
Copied contents to your clipboard!