Isomerism in Au28(SR)20 Nanocluster and Stable Structures

• DOI: 10.1021/jacs.5b12094
• Publication Date: 2016-01-21T18:05:41Z
• Authors: Yuxiang Chen; Chong Liu; Qing Tang; Chenjie Zeng; Tatsuya Higaki; Anindita Das; De-en Jiang; Nathaniel L. Rosi; Rongchao Jin
• Keywords: 02 engineering and technology; 0210 nano-technology

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