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Structural Features, Superatomic Properties, and Adsorptions of Zn–Cd Nanoalloy

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Abstract

Zn–Cd alloys are important industrial materials which have attracted much attentions in recent years. But, few reports on Zn–Cd clusters are currently available. An interesting structural feature in previous studies is that Zn and Cd atoms do not mix in binary Zn–Cd clusters. However, the analysis based on the empirical potential function can only give very limited structure information about them. Here, geometric structures of (Zn–Cd)n (n = 1–9) clusters are globally searched by the unbiasedly genetic algorithm with DFT methods. We found that the ground state structures of Zn–Cd clusters are singlet states and prefer compact characteristics, where the Cd atoms prefer to be located on the surfaces of the structures, thus coating Zn atoms that are for the kernel growths. The Eb and Δ2E results show that the (Zn–Cd)2 and (Zn–Cd)5 clusters have higher stability than that of their neighbors. The molecular dynamics simulations verify that they still have excellent thermal stability at 700 K. The molecular orbitals and DOS reveal that the 8/20 valence electrons of the (Zn–Cd)2 and (Zn–Cd)5 clusters fill the superatomic shells resulting in electronic configurations of 1S21P6/1S21P61D102S2, respectively. Moreover, we considered different adsorption structures of (Zn–Cd)2 with one CO molecule, and only the four stable isomers are finally obtained. It is found that the CO in the form of molecule is adsorbed on the cluster, resulting in the unbroken C–O bond.

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Data Availability

The data presented in this study are available upon request from the corresponding authors.

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Funding

This work is supported by the Horizontal Cooperation Project of Huainan Normal University (2022HX47) and the Key Project of Scientific Research Foundation of Anhui Province Education Department (KJ2021A0962). The calculations were carried out at the High-Performance Computing Center of Anhui University.

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Authors and Affiliations

  1. School of Chemistry and Materials Engineering, Huainan Normal University, Huainan, 232000, People’s Republic of China

    Ying Meng & Qiman Liu

  2. Key Laboratory of Structure and Functional Regulation of Hybrid Materials, Anhui University, Hefei, 230000, People’s Republic of China

    Longjiu Cheng

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  1. Ying Meng
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  2. Qiman Liu
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  3. Longjiu Cheng
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Contributions

YM: Methodology, Software, Writing—original draft. QL: Writing - review & editing. LC: Supervision. All authors reviewed the manuscript

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Correspondence to Qiman Liu or Longjiu Cheng.

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Meng, Y., Liu, Q. & Cheng, L. Structural Features, Superatomic Properties, and Adsorptions of Zn–Cd Nanoalloy. J Clust Sci 35, 159–166 (2024). https://doi.org/10.1007/s10876-023-02472-1

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