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

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

doi:10.1021/ja905359b

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

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

Chemistry

Research output: Contribution to journal › Article › peer-review

146 Scopus citations

Abstract

(Chemical Equation Presented) The precise atomic structure of the recently synthesized "magic cluster" Au₂₀(SR)₁₆ is predicted using ab initio calculations and global-minimum searches. The cluster contains a prolate Au8 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 Au₂₀(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.

Original language	English (US)
Pages (from-to)	13619-13621
Number of pages	3
Journal	Journal of the American Chemical Society
Volume	131
Issue number	38
DOIs	https://doi.org/10.1021/ja905359b
State	Published - 2009

ASJC Scopus subject areas

Catalysis
Chemistry(all)
Biochemistry
Colloid and Surface Chemistry

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title = "Thiolate-protected Au20(SR)16 cluster: Prolate Au8 core with new [Au3(SR)4] staple motif",

abstract = "(Chemical Equation Presented) The precise atomic structure of the recently synthesized {"}magic cluster{"} Au20(SR)16 is predicted using ab initio calculations and global-minimum searches. The cluster contains a prolate Au8 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 Au20(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.",

author = "Yong Pei and Yi Gao and Nan Shao and Xiao, {Cheng Zeng}",

year = "2009",

doi = "10.1021/ja905359b",

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AU - Gao, Yi

AU - Shao, Nan

AU - Xiao, Cheng Zeng

PY - 2009

Y1 - 2009

N2 - (Chemical Equation Presented) The precise atomic structure of the recently synthesized "magic cluster" Au20(SR)16 is predicted using ab initio calculations and global-minimum searches. The cluster contains a prolate Au8 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 Au20(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.

AB - (Chemical Equation Presented) The precise atomic structure of the recently synthesized "magic cluster" Au20(SR)16 is predicted using ab initio calculations and global-minimum searches. The cluster contains a prolate Au8 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 Au20(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.

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

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