Isomerism in Au28(SR)20 Nanocluster and Stable Structures
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https://figshare.com/articles/dataset/Isomerism_in_Au_sub_28_sub_SR_sub_20_sub_Nanocluster_and_Stable_Structures/2072620
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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.
创建时间：
2016-02-08
