Thiolate-Protected Au20(SR)16 Cluster: Prolate Au8 Core with New [Au3(SR)4] Staple Motif
Thiolate-Protected Au20(SR)16 Cluster: Prolate Au8 Core with New [Au3(SR)4] Staple Motif
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DOI：
10.1021/ja905359b
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发表时间：
2009-09-30
影响因子：
15
通讯作者：
Zeng, Xiao Cheng
中科院分区：
文献类型：
--
作者：
Pei, Yong;Gao, Yi;Zeng, Xiao Cheng
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.
