Total Structure Determination of Au16(S-Adm)12 and Cd1Au14(StBu)12 and Implications for the Structure of Au15(SR)13

• DOI: 10.1021/jacs.8b04257
• Publication Date: 2018-08-10T01:58:51Z
• Authors: Sha Yang; Shuang Chen; Lin Xiong; Chong Liu; Haizhu Yu; Shuxin Wang; Nathaniel L. Rosi; Yong Pei; Manzhou Zhu
• Keywords: Nanoclusters

Ultrasmall nanoclusters (e.g., Au15(SR)13) are crucial in not only real applications such as bioapplication but also understanding the structure transition from gold complexes to nanoclusters. However, determination of these transition-sized has long been a major challenge. In this work, two new regime, including thus far smallest thiolated alloy nanocluster Cd1Au14(StBu)12 and homogold Au16(S-Adm)12, obtained their atomic structures fully determined by single crystal X-ray diffraction. Moreover, based on Cd1Au14(SR)12 Au16(SR)12, we perform DFT calculations predict "transformation" nanocluster, Au15 (Au15(SR)12– Au15(SR)13). Overall, work bridges gaps between