Isomerism in Au28(SR)20 Nanocluster and Stable Structures
Isomerism in Au28(SR)20 Nanocluster and Stable Structures
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DOI：
10.1021/jacs.5b12094
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发表时间：
2016-02-10
影响因子：
15
通讯作者：
Jin, Rongchao
中科院分区：
文献类型：
--
作者：
Chen, Yuxiang;Liu, Chong;Jin, Rongchao
了解纳米尺度上的同分异构现象是一项具有挑战性的任务，因为纳米颗粒的精确组成和结构信息是先决条件。在此，我们报道了两个硫代酸保护的28金原子纳米簇，即Au-28(S-c-C6H11)(20)（其中-c-C6H11 =环己基）和Au-28(SPh-Bu-t)(20)（其中-Ph-Bu-t = 4-叔丁基苯基）之间的配体诱导的热可逆异构化。通过色散校正密度泛函理论计算，进一步研究了决定两种Au-28(SR)（20）结构稳定性的有趣配体效应。
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. Au-28(S-c-C6H11)(20) (where -c-C6H11 = cyclohexyl) and Au-28(SPh-Bu-t)(20) (where -Ph-Bu-t = 4-tert-butylphenyl). The intriguing ligand effect in dictating the stability of the two Au-28(SR)(20) structures is further investigated via dispersion-corrected density functional theory calculations.