A Systematic Study of Structures, Stability, and Electronic Properties of Alloy Clusters Alben (N = 1–12): Comparison with Pure Beryllium Clusters

22 Pages Posted: 2 Oct 2020

See all articles by Dan Yu

Dan Yu

Jilin University (JLU)

Wei-Ming Sun

affiliation not provided to SSRN

Jing-Yao Liu

Jilin University (JLU) - Laboratory of Theoretical and Computational Chemistry

Di Wu

Jilin University (JLU)

Ying Li

Jilin University (JLU)

Zhi-Ru Li

Jilin University (JLU) - Laboratory of Theoretical and Computational Chemistry

Abstract

The geometric structures, energetic and electronic properties of global minima of the AlBe n ( 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 Be n framework and its maximum coordination number is six. Besides, the geometries of AlBe n bear close resemblance to either local or global minimum structures of Be n +1 . The AlBe 3 and AlBe 8 clusters exhibit high relative stability among the AlBe n 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 Be n +1 clusters, AlBe n exhibit larger binding energy values, whereas they are more polarizable.

Keywords: doped clusterBe-Al alloybimetallicoptimizationstability

Suggested Citation

Yu, Dan and Sun, Wei-Ming and Liu, Jing-Yao and Wu, Di and Li, Ying and Li, Zhi-Ru, A Systematic Study of Structures, Stability, and Electronic Properties of Alloy Clusters Alben (N = 1–12): Comparison with Pure Beryllium Clusters. Available at SSRN: https://ssrn.com/abstract=3702039

Dan Yu

Jilin University (JLU) ( email )

Guilin Road
Chaoyang, Changchun 130021
China

Wei-Ming Sun

affiliation not provided to SSRN

No Address Available

Jing-Yao Liu

Jilin University (JLU) - Laboratory of Theoretical and Computational Chemistry ( email )

China

Di Wu

Jilin University (JLU) ( email )

Guilin Road
Chaoyang, Changchun 130021
China

Ying Li (Contact Author)

Jilin University (JLU) ( email )

Guilin Road
Chaoyang, Changchun 130021
China

Zhi-Ru Li

Jilin University (JLU) - Laboratory of Theoretical and Computational Chemistry ( email )

China

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