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<p>The structural evolution and electronic properties of Al-doped Ag<sub><i>n</i></sub> (<i>n</i> = 1–18) clusters were investigated through a hybrid global optimization algorithm and density functional theory (DFT) calculations. The results show that in clusters with <i>n</i> ≤ 13, the Al atom preferentially occupies surface sites, whereas in larger clusters (<i>n</i> ≥ 14), it prefers to be encapsulated by Ag atoms to form endohedral structures, except for AlAg<sub>15</sub> with a cage structure. In all studied clusters, the Al atom consistently functions as an electron acceptor, receiving electrons donated by the silver framework. The average binding energy per atom in these clusters increases with cluster size, suggesting greater thermodynamic stability that favors the formation of larger clusters. The HOMO–LUMO gap and second-order difference of energy exhibit similar even–odd oscillation trends, indicating that electronic structure governs cluster stability. AlAg<sub>5</sub>, AlAg<sub>15</sub>, and AlAg<sub>17</sub> clusters are confirmed as superatoms with closed electronic configurations of (1S)<sup>2</sup>(1P)<sup>6</sup>, (1S)<sup>2</sup>(1P)<sup>6</sup>(1D)<sup>10</sup>, and (1S)<sup>2</sup>(1P)<sup>6</sup>(1D)<sup>10</sup>(2S)<sup>2</sup>, respectively.</p>

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The structures and electronic properties of Al-doped Agn (n = 1–18) clusters: a computational study

  • 期刊论文

  • 发表日期：

    2025年9月17日

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  • Gen Liu,
  • Kai Wang

摘要

The structural evolution and electronic properties of Al-doped Agn (n = 1–18) clusters were investigated through a hybrid global optimization algorithm and density functional theory (DFT) calculations. The results show that in clusters with n ≤ 13, the Al atom preferentially occupies surface sites, whereas in larger clusters (n ≥ 14), it prefers to be encapsulated by Ag atoms to form endohedral structures, except for AlAg15 with a cage structure. In all studied clusters, the Al atom consistently functions as an electron acceptor, receiving electrons donated by the silver framework. The average binding energy per atom in these clusters increases with cluster size, suggesting greater thermodynamic stability that favors the formation of larger clusters. The HOMO–LUMO gap and second-order difference of energy exhibit similar even–odd oscillation trends, indicating that electronic structure governs cluster stability. AlAg5, AlAg15, and AlAg17 clusters are confirmed as superatoms with closed electronic configurations of (1S)2(1P)6, (1S)2(1P)6(1D)10, and (1S)2(1P)6(1D)10(2S)2, respectively.