New structure model of Au22(SR)18: Bitetrahederon golden kernel enclosed by [Au6(SR)6] Au(I) complex

Yong Pei; Jian Tang; Xianqiong Tang; Yunqing Huang; Xiao Cheng Zeng

doi:10.1021/acs.jpclett.5b00364

New structure model of Au₂₂(SR)₁₈: Bitetrahederon golden kernel enclosed by [Au₆(SR)₆] Au(I) complex

Yong Pei, Jian Tang, Xianqiong Tang, Yunqing Huang, Xiao Cheng Zeng

Chemistry

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

75 Scopus citations

Abstract

The study of atomic structure of thiolate-protected gold with decreased core size is important to explore the structural evolution from Au(I) complex to Au nanoclusters. In this work, we theoretically predicted the structure of recently synthesized four valence electron (4e) Au₂₂(SR)₁₈ cluster. The Au₂₂(SR)₁₈ cluster is proposed to possess a bitetrahedron Au₇ kernel that is surrounded by a unique [Au₆(SR)₆] Au(I) complex and three Au₃(SR)₄ staple motifs. More interestingly, the Au₂₂(SR)₁₈ exhibits structural connections with Au₂₄(SR)₂₀ and Au₂₀(SR)₁₆. The stability of Au₂₂(SR)₁₈ can be understood from the superatom electronic configuration of the Au kernel as well as the formation of superatomic network. The present study can offer new insight into the structural evolution as well as electronic structure of thiolate-protected Au nanoclusters.

Original language	English (US)
Pages (from-to)	1390-1395
Number of pages	6
Journal	Journal of Physical Chemistry Letters
Volume	6
Issue number	8
DOIs	https://doi.org/10.1021/acs.jpclett.5b00364
State	Published - Apr 16 2015

Keywords

density functional theory (DFT)
electronic structure
structural evolution
superatom network
thiolated gold cluster

ASJC Scopus subject areas

General Materials Science
Physical and Theoretical Chemistry

Access to Document

10.1021/acs.jpclett.5b00364

Cite this

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title = "New structure model of Au22(SR)18: Bitetrahederon golden kernel enclosed by [Au6(SR)6] Au(I) complex",

abstract = "The study of atomic structure of thiolate-protected gold with decreased core size is important to explore the structural evolution from Au(I) complex to Au nanoclusters. In this work, we theoretically predicted the structure of recently synthesized four valence electron (4e) Au22(SR)18 cluster. The Au22(SR)18 cluster is proposed to possess a bitetrahedron Au7 kernel that is surrounded by a unique [Au6(SR)6] Au(I) complex and three Au3(SR)4 staple motifs. More interestingly, the Au22(SR)18 exhibits structural connections with Au24(SR)20 and Au20(SR)16. The stability of Au22(SR)18 can be understood from the superatom electronic configuration of the Au kernel as well as the formation of superatomic network. The present study can offer new insight into the structural evolution as well as electronic structure of thiolate-protected Au nanoclusters.",

keywords = "density functional theory (DFT), electronic structure, structural evolution, superatom network, thiolated gold cluster",

author = "Yong Pei and Jian Tang and Xianqiong Tang and Yunqing Huang and Zeng, {Xiao Cheng}",

note = "Publisher Copyright: {\textcopyright} 2015 American Chemical Society.",

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AU - Pei, Yong

AU - Tang, Jian

AU - Tang, Xianqiong

AU - Huang, Yunqing

AU - Zeng, Xiao Cheng

PY - 2015/4/16

Y1 - 2015/4/16

N2 - The study of atomic structure of thiolate-protected gold with decreased core size is important to explore the structural evolution from Au(I) complex to Au nanoclusters. In this work, we theoretically predicted the structure of recently synthesized four valence electron (4e) Au22(SR)18 cluster. The Au22(SR)18 cluster is proposed to possess a bitetrahedron Au7 kernel that is surrounded by a unique [Au6(SR)6] Au(I) complex and three Au3(SR)4 staple motifs. More interestingly, the Au22(SR)18 exhibits structural connections with Au24(SR)20 and Au20(SR)16. The stability of Au22(SR)18 can be understood from the superatom electronic configuration of the Au kernel as well as the formation of superatomic network. The present study can offer new insight into the structural evolution as well as electronic structure of thiolate-protected Au nanoclusters.

AB - The study of atomic structure of thiolate-protected gold with decreased core size is important to explore the structural evolution from Au(I) complex to Au nanoclusters. In this work, we theoretically predicted the structure of recently synthesized four valence electron (4e) Au22(SR)18 cluster. The Au22(SR)18 cluster is proposed to possess a bitetrahedron Au7 kernel that is surrounded by a unique [Au6(SR)6] Au(I) complex and three Au3(SR)4 staple motifs. More interestingly, the Au22(SR)18 exhibits structural connections with Au24(SR)20 and Au20(SR)16. The stability of Au22(SR)18 can be understood from the superatom electronic configuration of the Au kernel as well as the formation of superatomic network. The present study can offer new insight into the structural evolution as well as electronic structure of thiolate-protected Au nanoclusters.

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