Electronic, Magnetic and Optical Properties of Cu, Ag, Au-doped Si Clusters

Overview

Journal J Mol Model

Publisher Springer

Specialty Molecular Biology

Date 2013 Aug 20

PMID 23955703

Citations 1

Authors

Wenqiang Ma

Fuyi Chen

Affiliations

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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.

Citing Articles

Geometries, stabilities and electronic properties of beryllium-silicon Be₂Si(n) clusters.

Zhang S, Wu J, Cui J, Lu C, Zhou P, Lu Z J Mol Model. 2014; 20(5):2242.

PMID: 24777318 DOI: 10.1007/s00894-014-2242-4.

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