Volume 14, Issue 4 (Iranian Journal of Physics Research,Winter 2015)                   IJPR 2015, 14(4): 249-260 | Back to browse issues page

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Hashemifar S J, Najafvandzadeh H, Kahnouji H, Akbarzadeh H. Ab initio study of the structural, magnetic, and electronic properties of copper and silver clusters and their alloys with one palladium atom . IJPR. 2015; 14 (4) :249-260
URL: http://ijpr.iut.ac.ir/article-1-1712-en.html
Department of Physics, Isfahan University of Technology, Isfahan, Iran , hashemifar@cc.iut.ac.ir
Abstract:   (6502 Views)
In this paper, the structural, magnetic, and electronic properties of two- to nine-atom copper and silver clusters and their alloys with one palladium atom are investigated by using full-potential all-electron density functional computations. After calculating minimized energy of several structural isomers of every nanocluster, it is argued that the small size nanoclusters (up to size of 6), ‎ prefer planar structures, while by increasing size a 2D-3D structural transformation is observed. The structural transformation of pure and copper-palladium clusters occurs in the size of seven and that of silver-palladium cluster in happens at the size of six. The calculated second difference and dissociation energies confirm that the two- and eight- atom pure clusters and three- and seven- atom alloyed clusters are magic clusters. The electronic and magnetic properties of stable isomers are calculated and considered after applying many body based GW correction.
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Type of Study: Research | Subject: General

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