Elucidating the Structural Stability of the Ligand Protected Ag Nanoclusters with 5e-8e Valence Electrons

IF 2.7 4区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Journal of Cluster Science Pub Date : 2025-05-17 DOI:10.1007/s10876-025-02838-7

Endong Wang, Yi Gao

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引用次数: 0

Abstract

The concept of superatoms has long been used as a guide to understand the stability of clusters. However, little work has been done to compare the structural stability of ligand-protected Ag nanoclusters with the same kernel using the superatom concept. In this study, we construct six clusters based on the same Ag₁₃ kernel, including 5e Ag₁₇(SR)₁₂, 6e Ag₂₀(SR)₁₄, 6e Ag₁₈(SR)₁₂, 7e Ag₁₉(SR)₁₂(DMPA)₃, 7e Ag₂₅(SR)₁₈, and 8e [Ag₂₅(SR)₁₈]^– (where R = -CH₃, Methyl; DMPA = C₆H₁₆P₂, 1,2-Bis(dimethylphosphino)ethane). The regulation of the valence electron count is achieved by varying the outer motifs—Ag(SR)₂, Ag₂(SR)₃, Ag(SR)₃, and Ag₂(SR)₄(DMPA)—which withdraw 1, 1, 2, and 2 valence electrons from the inner kernel, respectively. The results show that the 8e [Ag₂₅(SR)₁₈]^– cluster, with its closed 1S²|1P⁶ electron configuration, exhibits the least structural variation, a more balanced atomic charge distribution in the kernel Ag atoms, and a relatively large HOMO-LUMO gap. This work contributes to a better understanding of the superatom concept in the context of the structure of ligand-protected Ag nanoclusters.

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5e-8e价电子配体保护银纳米团簇结构稳定性的研究

超原子的概念长期以来一直被用作理解团簇稳定性的指南。然而，利用超原子概念比较具有相同核的配体保护银纳米团簇的结构稳定性的工作很少。在本研究中，我们基于相同的Ag13内核构建了6个簇，包括5e Ag17(SR)12、6e Ag20(SR)14、6e Ag18(SR)12、7e Ag19(SR)12(DMPA)3、7e Ag25(SR)18和8e [Ag25(SR)18] -(其中R = - ch3, Methyl；DMPA = C6H16P2, 1,2-二（二甲基膦）乙烷。通过改变外部基序Ag(SR)2、Ag2(SR)3、Ag(SR)3和Ag2(SR)4（DMPA）来实现对价电子数的调节，这些基序分别从内核中收回1、1、2和2个价电子。结果表明，8e [Ag25(SR)18] -簇具有封闭的1S2|1P6电子构型，其结构变化最小，核Ag原子中的原子电荷分布更为平衡，HOMO-LUMO间隙较大。这项工作有助于在配体保护银纳米团簇结构的背景下更好地理解超原子概念。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Cluster Science 化学-无机化学与核化学

CiteScore

6.70

自引率

0.00%

发文量

166

审稿时长

3 months

期刊介绍： The journal publishes the following types of papers: (a) original and important research; (b) authoritative comprehensive reviews or short overviews of topics of current interest; (c) brief but urgent communications on new significant research; and (d) commentaries intended to foster the exchange of innovative or provocative ideas, and to encourage dialogue, amongst researchers working in different cluster disciplines.