The structures and stabilities of a series of endohedral gold clusters containing ten gold atoms M@Au₁₀ (M = W, Mo, Ru, Co) have been determined using density functional theory. The gradient-corrected functional BP86, the Tao-Perdew-Staroverov-Scuseria TPSS meta-GGA functional, and the hybrid density functionals B3LYP and PBE1PBE were employed to calculate the structures, binding energies, adiabatic ionization potentials, and adiabatic electron affinities for these clusters. The LanL2DZ effective core potentials and the corresponding valence basis sets were employed. The M@Au₁₀ (M = W, Mo, Ru, Co) clusters have higher binding energies than an empty Au₁₀ cluster. In addition, the large HOMO–LUMO gaps suggest that the M@Au₁₀ (M = W, Mo, Ru, Co) clusters are all likely to be stable chemically. The ionization potentials and electron affinities for these clusters are very high, and the W@Au₁₀ and Mo@Au₁₀ clusters have electron affinities similar to the super-halogen Al₁₃.

中文翻译：

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金属掺杂金纳米团簇的结构和稳定性：M@Au10（M = W、Mo、Ru、Co）。

使用密度泛函理论确定了一系列包含十个金原子 M@Au ₁₀ (M = W、Mo、Ru、Co)的内嵌金簇的结构和稳定性。使用梯度校正泛函 BP86、Tao-Perdew-Staroverov-Scuseria TPSS meta-GGA 泛函以及混合密度泛函 B3LYP 和 PBE1PBE 来计算这些簇的结构、结合能、绝热电离势和绝热电子亲和力. 使用了 LanL2DZ 有效核势和相应的价基组。M@Au ₁₀ (M = W, Mo, Ru, Co) 簇比空的 Au ₁₀簇具有更高的结合能。此外，较大的 HOMO-LUMO 间隙表明 M@Au ₁₀(M = W, Mo, Ru, Co) 簇都可能在化学上是稳定的。这些团簇的电离势和电子亲和性非常高，W@Au ₁₀和Mo@Au ₁₀团簇具有类似于超卤素Al _{13 的}电子亲和性。