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

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

157 Citations (Scopus)

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. © 2009 American Chemical Society.

Original language	English
Pages (from-to)	13619-13621
Journal	Journal of the American Chemical Society
Volume	131
Issue number	38
DOIs	https://doi.org/10.1021/ja905359b
Publication status	Published - 2009
Externally published	Yes

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Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

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@article{0baea931daa147dcbab2bde97dd83202,

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. {\textcopyright} 2009 American Chemical Society.",

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

note = "Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].",

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doi = "10.1021/ja905359b",

language = "English",

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journal = "Journal of the American Chemical Society",

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TY - JOUR

T1 - Thiolate-protected Au20(SR)16 cluster

T2 - Prolate Au8 core with new [Au3(SR)4] staple motif

AU - Pei, Yong

AU - Gao, Yi

AU - Shao, Nan

AU - Xiao, Cheng Zeng

N1 - Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

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. © 2009 American Chemical Society.

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. © 2009 American Chemical Society.

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DO - 10.1021/ja905359b

M3 - RGC 21 - Publication in refereed journal

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EP - 13621

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

IS - 38

ER -