Isomerism in Au28(SR)20 Nanocluster and Stable Structures

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• 作者：Yuxiang Chen ; Chong Liu ; Qing Tang ; Chenjie Zeng ; Tatsuya Higaki ; Anindita Das ; De-en Jiang ; Nathaniel L. Rosi ; Rongchao Jin
• 刊名：Journal of the American Chemical Society
• 出版年：2016
• 出版时间：February 10, 2016
• 年：2016
• 卷：138
• 期：5
• 页码：1482-1485
• 全文大小：353K
• ISSN：1520-5126

文摘

Understanding the isomerism phenomenon at the nanoscale is a challenging task because of the prerequisites of precise composition and structural information on nanoparticles. Herein, we report the ligand-induced, thermally reversible isomerization between two thiolate-protected 28-gold-atom nanoclusters, i.e. Au₂₈(S-c-C₆H₁₁)₂₀ (where -c-C₆H₁₁ = cyclohexyl) and Au₂₈(SPh-^tBu)₂₀ (where -Ph-^tBu = 4-tert-butylphenyl). The intriguing ligand effect in dictating the stability of the two Au₂₈(SR)₂₀ structures is further investigated via dispersion-corrected density functional theory calculations.