Thiolate-protected Au20(SR)16 cluster: prolate Au8 core with new [Au3(SR)4] staple motif

Yong Pei; Yi Gao; Nan Shao; Xiao Cheng Zeng

doi:10.1021/ja905359b

Thiolate-protected Au20(SR)16 cluster: prolate Au8 core with new [Au3(SR)4] staple motif

J Am Chem Soc. 2009 Sep 30;131(38):13619-21. doi: 10.1021/ja905359b.

Authors

Yong Pei¹, Yi Gao, Nan Shao, Xiao Cheng Zeng

Affiliation

¹ Department of Chemistry and Nebraska Center for Materials and Nanoscience, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, USA.

PMID: 19725501
DOI: 10.1021/ja905359b

Abstract

The precise atomic structure of the recently synthesized "magic cluster" Au(20)(SR)(16) is predicted using ab initio calculations and global-minimum searches. The cluster contains a prolate Au(8) core and four level-3 extended staple motifs (-RS-Au-RS-Au-RS-Au-RS-). The simulated optical absorption spectra of the lowest-energy structures are in good agreement with the measured spectrum. The Au(20)(SR)(16) cluster, with a low Au/SR ratio of 1.25:1, may represent a structural evolution from core-free homoleptic clusters [Au(SR)](N) to core-stacked clusters.