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Structural stability and electronic properties of Au5H n (n=1–10) clusters

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Abstract

A systematic study on the geometrical structures, electronic and magnetic properties of Au5H n (n=1–10) clusters has been performed by using the all-electron scalar relativistic density functional theory with generalized gradient approximation at the PW91 level. It is found that all Au5H n clusters prefer to keep the planar structures like pure Au5 cluster, the Au5 structures in Au5H4, Au5H5 and Au5H6 clusters are distorted obviously. The adsorption of a number of hydrogen atoms enhances the stability of Au5 cluster and all Au5H n clusters are more stable than pure Au5 cluster energetically. The odd-even alteration of magnetic moment is observed in Au5H n clusters and may be served as the material with tunable code capacity of “0” and “1” by adsorbing odd or even number of H atoms. It seems that the most favorable adsorption between Au5 cluster and a number of hydrogen atoms takes place in the case that the odd number of hydrogen atoms is adsorbed onto Au5 cluster and becomes Au5H n cluster with even number of valence electrons.

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Authors and Affiliations

  1. College of Mathematics and Physics, Chongqing University, Chongqing, 400044, China

    Xiang-jun Kuang, Xin-qiang Wang & Gao-bin Liu

  2. School of Science, Southwest University of Science and Technology, Mianyang, Sichuan, 621010, China

    Xiang-jun Kuang

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  1. Xiang-jun Kuang
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  2. Xin-qiang Wang
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  3. Gao-bin Liu
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Correspondence to Xiang-jun Kuang.

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Kuang, Xj., Wang, Xq. & Liu, Gb. Structural stability and electronic properties of Au5H n (n=1–10) clusters. Indian J Phys 85, 281–292 (2011). https://doi.org/10.1007/s12648-011-0004-z

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  • DOI: https://doi.org/10.1007/s12648-011-0004-z

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