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Title of Journal: J Mol Model

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Abbravation: Journal of Molecular Modeling

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Springer Berlin Heidelberg

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DOI

10.1007/bf02764992

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0948-5023

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Electronic magnetic and optical properties of Cu

Authors: Wenqiang Ma Fuyi Chen
Publish Date: 2013/08/17
Volume: 19, Issue: 10, Pages: 4555-4560
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Abstract

The structural optical and magnetic properties of Cu Ag Audoped Si7 Clusters have been systematically investigated using density functional theory calculations The global optimized structures of Cu Ag Audoped Si clusters are predicted to have a lower HOMO–LUMO gap and higher magnetic moment Mdoping M = Cu Ag Au in Si cluster widens a range of adsorption wavelength especially Audoping The characteristics in electronic density of states DOSs show that C5vSi6Cu has a big asymmetrical spinup and spindown The average atomic moment is 0428 mμB per atom for the Si6Cu cluster with C5v symmetry while the average paramagnetic moment is 0143 mμB per atom for other Mdoped M = Cu Ag Au Si7 clustersThis 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 30TP2009 and the Aeronautic Science Foundation Program of China Grant No 2012ZF53073

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