Structural prediction of thiolate-protected Au38: A face-fused bi-icosahedral Au core

Yong Pei; Yi Gao; Cheng Zeng Xiao

doi:10.1021/ja802975b

Structural prediction of thiolate-protected Au₃₈: A face-fused bi-icosahedral Au core

Yong Pei, Yi Gao, Cheng Zeng Xiao

Chemistry

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

239 Scopus citations

Abstract

The lowest-energy structure of thiolate-group-protected Au₃₈(SR)₂₄ is with ab initio computations. A unique bi-isocahedral Au₂₃ core is predicted for the Au₃₈(SR)₂₄ cluster, consistent with recent experimental and theoretical confirmation of the icosahedral Au₁₃ core for the [Au₂₅(SR)₁₈]^- cluster. The computed optical absorption spectrum and X-ray diffraction pattern are in good agreement with experimental measurements. Like the "magic-number" cluster [Au₂₅(SR)₁₈]^-, the high stability and selectivity of the magic-number Au₃₈(SR)₂₄ cluster is attributed to high structural compatibility between the bi-isocahedral Au₂₃ core and the 18 exterior staple motifs.

Original language	English (US)
Pages (from-to)	7830-7832
Number of pages	3
Journal	Journal of the American Chemical Society
Volume	130
Issue number	25
DOIs	https://doi.org/10.1021/ja802975b
State	Published - Jun 25 2008

ASJC Scopus subject areas

Catalysis
Chemistry(all)
Biochemistry
Colloid and Surface Chemistry

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title = "Structural prediction of thiolate-protected Au38: A face-fused bi-icosahedral Au core",

abstract = "The lowest-energy structure of thiolate-group-protected Au38(SR)24 is with ab initio computations. A unique bi-isocahedral Au23 core is predicted for the Au38(SR)24 cluster, consistent with recent experimental and theoretical confirmation of the icosahedral Au13 core for the [Au25(SR)18]- cluster. The computed optical absorption spectrum and X-ray diffraction pattern are in good agreement with experimental measurements. Like the {"}magic-number{"} cluster [Au25(SR)18]-, the high stability and selectivity of the magic-number Au38(SR)24 cluster is attributed to high structural compatibility between the bi-isocahedral Au23 core and the 18 exterior staple motifs.",

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

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doi = "10.1021/ja802975b",

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T1 - Structural prediction of thiolate-protected Au38

T2 - A face-fused bi-icosahedral Au core

AU - Pei, Yong

AU - Gao, Yi

AU - Xiao, Cheng Zeng

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N2 - The lowest-energy structure of thiolate-group-protected Au38(SR)24 is with ab initio computations. A unique bi-isocahedral Au23 core is predicted for the Au38(SR)24 cluster, consistent with recent experimental and theoretical confirmation of the icosahedral Au13 core for the [Au25(SR)18]- cluster. The computed optical absorption spectrum and X-ray diffraction pattern are in good agreement with experimental measurements. Like the "magic-number" cluster [Au25(SR)18]-, the high stability and selectivity of the magic-number Au38(SR)24 cluster is attributed to high structural compatibility between the bi-isocahedral Au23 core and the 18 exterior staple motifs.

AB - The lowest-energy structure of thiolate-group-protected Au38(SR)24 is with ab initio computations. A unique bi-isocahedral Au23 core is predicted for the Au38(SR)24 cluster, consistent with recent experimental and theoretical confirmation of the icosahedral Au13 core for the [Au25(SR)18]- cluster. The computed optical absorption spectrum and X-ray diffraction pattern are in good agreement with experimental measurements. Like the "magic-number" cluster [Au25(SR)18]-, the high stability and selectivity of the magic-number Au38(SR)24 cluster is attributed to high structural compatibility between the bi-isocahedral Au23 core and the 18 exterior staple motifs.

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