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

J. XIANG

Institute of Modern Physics and Department of Physics, Xiangtan University, Hunan, China

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X. H. YAN

Institute of Modern Physics and Department of Physics, Xiangtan University, Hunan, China

Corresponding author.

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Y. L. MAO

Institute of Modern Physics and Department of Physics, Xiangtan University, Hunan, China

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Y. XIAO

Institute of Modern Physics and Department of Physics, Xiangtan University, Hunan, China

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, and

S. H. WEI

Department of Physics, Fudan University, Shanghai, China

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https://doi.org/10.1142/S0129183104006224Cited by:1 (Source: Crossref)

Abstract

Equilibrium geometries, stabilities, electronic and magnetic properties of Ti_nAl (n=1–8) clusters have been studied by using density-functional theory (DFT). The ground-state structures of Ti_nAl clusters 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 shows Ti₄Al cluster to be endowed with special stability. The average magnetic moments and the density of states (DOS) are also presented.

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