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Ab initio calculation of the geometries, stabilities, and electronic properties for the bimetallic Be2Au n (n = 1–9) clusters: comparison with pure gold clusters

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Abstract

Ab initio methods based on density functional theory at BP86 level were applied to the study of the geometrical structures, relative stabilities, and electronic properties of small bimetallic Be2Au n (n = 1–9) clusters. The optimized geometries reveal that the most stable isomers have 3D structures at n = 3, 5, 7, 8, and 9. Here, the relative stabilities were investigated in terms of the averaged atomic binding energies, fragmentation energies and second-order difference of energies. The results show that the planar Be2Au4 structure is the most stable structure for Be2Au n clusters. The HOMO−LUMO gap, vertical ionization potential, vertical electron affinity and chemical hardness exhibit a pronounced even–odd alternating phenomenon. In addition, charge transfer and natural electron configuration were analyzed and compared.

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Acknowledgment

The authors are grateful to the National Natural Science Foundation of China (No. 10974138)

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Authors and Affiliations

  1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, China

    Ya-Ru Zhao, Xiao-Yu Kuang, Su-Juan Wang & Yan-Fang Li

  2. International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang, 110016, China

    Xiao-Yu Kuang

  3. Department of Physics, Baoji University of Arts and Science, Baoji, 721007, China

    Bao-Bing Zheng

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  1. Ya-Ru Zhao
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  2. Xiao-Yu Kuang
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  4. Su-Juan Wang
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Correspondence to Xiao-Yu Kuang.

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Zhao, YR., Kuang, XY., Zheng, BB. et al. Ab initio calculation of the geometries, stabilities, and electronic properties for the bimetallic Be2Au n (n = 1–9) clusters: comparison with pure gold clusters. J Mol Model 18, 275–283 (2012). https://doi.org/10.1007/s00894-011-1051-2

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