STRUCTURAL, ELECTRONIC AND MAGNETIC PROPERTIES OF SMALLTinAl(n=1–8)CLUSTERS

J. Xiang, X. H. Yan (), Y. L. Mao, Y. Xiao and S. H. Wei
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J. Xiang: Institute of Modern Physics and Department of Physics, Xiangtan University, Hunan, China
X. H. Yan: Institute of Modern Physics and Department of Physics, Xiangtan University, Hunan, China
Y. L. Mao: Institute of Modern Physics and Department of Physics, Xiangtan University, Hunan, China
Y. Xiao: Institute of Modern Physics and Department of Physics, Xiangtan University, Hunan, China
S. H. Wei: Department of Physics, Fudan University, Shanghai, China

International Journal of Modern Physics C (IJMPC), 2004, vol. 15, issue 06, 775-782

Abstract: Equilibrium geometries, stabilities, electronic and magnetic properties ofTinAl(n=1–8)clusters have been studied by using density-functional theory (DFT). The ground-state structures ofTinAlclusters have been obtained. The resulting geometries show that the aluminum atom remains on the surface of clusters. The evolution of energy difference and gap (HOMO–LUMO) with size of cluster showsTi4Alcluster to be endowed with special stability. The average magnetic moments and the density of states (DOS) are also presented.

Keywords: TinAlclusters; density-functional theory; ground-state structures; magnetic moments (search for similar items in EconPapers)
Date: 2004
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DOI: 10.1142/S0129183104006224

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