Abstract Ag@ZnS nanoparticles display enhanced photocatalytic efficiency and good photoelectric properties compared to their single-component counterparts in the process of forming a core-shell structure using an Ag cluster as the inner core of a ZnS outer shell. In this study, first-principles calculations were used to investigate the structural, electronic, and optical properties of Agn@(ZnS)42 (n = 6-16) core-shell nanocomposites. The calculated results show significant even-odd oscillations in the structural stability, that is, Ag@ZnS nanostructures with an even number of Agn core atoms are relatively more stable than those with an odd number of core atoms. The second-order differences in the total energies (Δ2E) and the core-shell interaction energy Ecs indicate that a Ag12@(ZnS)42 nanostructure is the most stable configuration. A significant red shift was found in Agn@(ZnS)42 nanoparticles in the absorption spectrum compared with a (ZnS)48 nanostructure, which is likely attributed to the strong electron interactions between the Ag core and the ZnS shell.

中文翻译：

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使用第一性原理对 Agn@(ZnS)42(n=6-16) 进行理论研究：结构、电子和光学特性

摘要 Ag@ZnS 纳米粒子在使用 Ag 簇作为 ZnS 外壳的内核形成核壳结构的过程中，与其单组分纳米粒子相比，表现出更高的光催化效率和良好的光电性能。在这项研究中，第一性原理计算用于研究 Agn@(ZnS)42 (n = 6-16) 核壳纳米复合材料的结构、电子和光学特性。计算结果表明结构稳定性存在显着的奇偶振荡，即具有偶数个 Agn 核原子的 Ag@ZnS 纳米结构比具有奇数个核原子的 Ag@ZnS 纳米结构相对更稳定。总能量 (Δ2E) 和核壳相互作用能 Ecs 的二阶差异表明 Ag12@(ZnS)42 纳米结构是最稳定的配置。