From Superatomic Au25(SR)18- to Superatomic M@Au24(SR)18q Core-shell Clusters.

Jiang, Deen; Dai, Sheng

doi:10.1021/ic8024588

Title: From Superatomic Au25(SR)18- to Superatomic M@Au24(SR)18q Core-shell Clusters.

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Abstract

Au{sub 25}(SR){sub 18}{sup -} belongs to a new type of superatom that features an icosahedral Au{sub 13} core-shell structure and a protective layer of six RS(Au-SR){sub 2} motifs. This superatom has a magic number of 8 free electrons that fully fill the 1s and 1p levels of the electron-shell model. By applying this superatom concept to the core-substitution chemistry of Au{sub 25}(SR){sub 18}{sup -}, we first scanned the periodic table for the potential core atom M by applying a simple rule derived from the 8-electron count and then optimized the selected candidates by density functional theory calculations to create many series of M{at}Au{sub 24}(SR){sub 18}{sup q} core-shell nanoclusters. We found that 16 elements from groups 1, 2, and 10-14 of the periodic table can maintain both electronic and geometric structures of the original Au{sub 25}(SR){sub 18}{sup -} magic cluster, indicating that the electron-counting rule based on the superatom concept is powerful in predicting viable M{at}Au{sub 24}(SR){sub 18}{sup q} clusters. Our work opens up a promising area for experimental exploration.

Authors:

Jiang, Deen ^[1]; Dai, Sheng ^[1]

ORNL

Publication Date:: Thu Jan 01 00:00:00 EST 2009

Research Org.:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE Office of Science (SC)

OSTI Identifier:: 962998

DOE Contract Number:: DE-AC05-00OR22725

Resource Type:: Journal Article

Journal Name:: Inorganic Chemistry

Additional Journal Information:: Journal Volume: 48; Journal Issue: 7; Journal ID: ISSN 0020-1669

Country of Publication:: United States

Language:: English

Subject:: 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; ATOMS; CHEMISTRY; ELECTRONS; EXPLORATION; FUNCTIONALS; MAGIC NUCLEI

Citation Formats


                    Jiang, Deen, and Dai, Sheng. From Superatomic Au25(SR)18- to Superatomic M@Au24(SR)18q Core-shell Clusters..  United States: N. p., 2009. 
        Web.  doi:10.1021/ic8024588.

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                    Jiang, Deen, & Dai, Sheng. From Superatomic Au25(SR)18- to Superatomic M@Au24(SR)18q Core-shell Clusters..  United States.  https://doi.org/10.1021/ic8024588

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                    Jiang, Deen, and Dai, Sheng. 2009.  
        "From Superatomic Au25(SR)18- to Superatomic M@Au24(SR)18q Core-shell Clusters.".  United States.  https://doi.org/10.1021/ic8024588.

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@article{osti_962998,

  title        = {From Superatomic Au25(SR)18- to Superatomic M@Au24(SR)18q Core-shell Clusters.},

  author       = {Jiang, Deen and Dai, Sheng},

  abstractNote = {Au{sub 25}(SR){sub 18}{sup -} belongs to a new type of superatom that features an icosahedral Au{sub 13} core-shell structure and a protective layer of six RS(Au-SR){sub 2} motifs. This superatom has a magic number of 8 free electrons that fully fill the 1s and 1p levels of the electron-shell model. By applying this superatom concept to the core-substitution chemistry of Au{sub 25}(SR){sub 18}{sup -}, we first scanned the periodic table for the potential core atom M by applying a simple rule derived from the 8-electron count and then optimized the selected candidates by density functional theory calculations to create many series of M{at}Au{sub 24}(SR){sub 18}{sup q} core-shell nanoclusters. We found that 16 elements from groups 1, 2, and 10-14 of the periodic table can maintain both electronic and geometric structures of the original Au{sub 25}(SR){sub 18}{sup -} magic cluster, indicating that the electron-counting rule based on the superatom concept is powerful in predicting viable M{at}Au{sub 24}(SR){sub 18}{sup q} clusters. Our work opens up a promising area for experimental exploration.},

  doi          = {10.1021/ic8024588},

  url          = {https://www.osti.gov/biblio/962998},
  journal      = {Inorganic Chemistry},

  issn         = {0020-1669},

  number       = 7,

  volume       = 48,

  place        = {United States},

  year         = {Thu Jan 01 00:00:00 EST 2009},

  month        = {Thu Jan 01 00:00:00 EST 2009}

}

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