A ten-electron (10e) thiolate-protected Au-29(SR)(19) cluster: structure prediction and a 'gold-atom insertion, thiolate-group elimination' mechanism

作者：Xiong, Lin; Peng, Baoliang; Ma, Zhongyun; Wang, Pu; Pei, Yong^*

来源：Nanoscale, 2017, 9(8): 2895-2902.

DOI：10.1039/c6nr09612c

• CRYSTAL-STRUCTURE
• THEORETICAL-ANALYSIS
• ELECTRONIC-PROPERTIES
• NANOMOLECULES
• NANOCLUSTER
• AU-38
• NANOPARTICLES
• EVOLUTION

The atomic structure of a ten-electron (10e) thiolate-protected gold cluster, denoted as Au-29(SR)(19), was theoretically predicted. Based on the prediction of the atomic structure of the 10e Au-29(SR)(19) cluster, we proposed a novel 'gold-atom insertion, thiolate-group elimination' mechanism to understand the structural evolution of the face-centered-cubic (fcc) thiolate-protected gold clusters. The key step of structural evolution from Au-28(SR)(20) to Au-29(SR)(19) and then to the Au-30(SR)(18) cluster, i.e. the growth of triangle-Au-3 units in the gold cores, is understood from the first insertion of an exterior Au(0) atom into the ligand shell and then cleavage of mu(3)-SR groups.

• 出版日期2017-2-28
• 单位湘潭大学