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<p>We performed numerical analyses of physicochemical properties of cobalt, iron, and copper atoms in substitution in the most stable structures of pure arsenic As<sub>10</sub> clusters As<sub>10-n</sub>M<sub>n</sub>. A detailed study on the atomic composition dependence of the properties of As<sub>10-n</sub>M<sub>n</sub> clusters is explored by using the ab initio calculations and the density functional theory approach. The obtained results reveal that the metal atoms M (M = Co, Fe, and Cu) enhance the stability of As<sub>10-n</sub>M<sub>n</sub> clusters with the size <i>n</i> ≤ 6. The stability of optimized structures is dramatically influenced as the number of introduced M atoms increases in the clusters. The increase in the number of M atoms leads to a decrease in the HOMO-LUMO gaps and the vertical electron affinity (VEA) in all As<sub>10-n</sub>M<sub>n</sub> clusters. The results show that the As<sub>10-n</sub>Co<sub>n</sub> clusters show high stability and less reactivity than the others. The highest binding energies are observed in As<sub>10-n</sub>Co<sub>n</sub> clusters, followed by As<sub>10-n</sub>Fe<sub>n</sub> and As<sub>10-n</sub>Cu<sub>n</sub> compounds. The electronic properties of As<sub>10-n</sub>Co<sub>n</sub> clusters are also investigated by analyzing the vertical ionization potential and electron affinity (VIP and VEA). The magnetic properties of the obtained structures are studied and analyzed through magnetic moment and the projected densities of states (PDOS) analysis.</p>

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Growth behavior and physicochemical properties evolution of transition metal atoms substituted in small arsenic clusters: a DFT study

  • 期刊论文

  • 发表日期：

    2025年10月15日

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  • Sofiane Safer,
  • Chaouki Siouani,
  • Sofiane Mahtout,
  • Yongxia Sun

摘要

We performed numerical analyses of physicochemical properties of cobalt, iron, and copper atoms in substitution in the most stable structures of pure arsenic As10 clusters As10-nMn. A detailed study on the atomic composition dependence of the properties of As10-nMn clusters is explored by using the ab initio calculations and the density functional theory approach. The obtained results reveal that the metal atoms M (M = Co, Fe, and Cu) enhance the stability of As10-nMn clusters with the size n ≤ 6. The stability of optimized structures is dramatically influenced as the number of introduced M atoms increases in the clusters. The increase in the number of M atoms leads to a decrease in the HOMO-LUMO gaps and the vertical electron affinity (VEA) in all As10-nMn clusters. The results show that the As10-nCon clusters show high stability and less reactivity than the others. The highest binding energies are observed in As10-nCon clusters, followed by As10-nFen and As10-nCun compounds. The electronic properties of As10-nCon clusters are also investigated by analyzing the vertical ionization potential and electron affinity (VIP and VEA). The magnetic properties of the obtained structures are studied and analyzed through magnetic moment and the projected densities of states (PDOS) analysis.