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A Systematic Study of Structures, Stability, and Electronic Properties of alloy clusters AlBen (n = 1–12): Comparison with Pure Beryllium Clusters
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  • Dan Yu,
  • Wei-Ming Sun,
  • Jing-yao Liu,
  • Wu Di,
  • Ying Li,
  • Zhi-Ru Li
Dan Yu
Jilin University
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Wei-Ming Sun
Department of Basic Chemistry, The School of Pharmacy, Fujian Medical University
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Jing-yao Liu
Institute of theoretical chemistry Jilin University
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Wu Di
Jilin University
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Ying Li
Institute of theoretical chemistry Jilin University
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Zhi-Ru Li
Institute of theoretical chemistry Jilin University
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Abstract

The geometric structures, energetic and electronic properties of global minima of the AlBen (n = 1–12) clusters have been systemically studied by using the hybrid density functional theory [B3LYP] and coupled cluster [CCSD(T)] methods. It is found that the impurity Al atom is externally bound to the host Ben framework and its maximum coordination number is six. Besides, the geometries of AlBen bear close resemblance to either local or global minimum structures of Ben+1. The AlBe3 and AlBe8 clusters exhibit high relative stability among the AlBen clusters, which is reflected by the evolutions of average atomic binding energy, dissociation energy, second difference in energy, adsorption energy of Al, and HOMO-LUMO gap with cluster size. In comparison to the pure Ben+1 clusters, AlBen exhibit larger binding energy values, whereas they are more polarizable.

Peer review status:UNDER REVIEW

12 Sep 2020Submitted to International Journal of Quantum Chemistry
13 Sep 2020Assigned to Editor
13 Sep 2020Submission Checks Completed
18 Sep 2020Reviewer(s) Assigned