From superatomic Au 25(SR) 18- to superatomic M@Au 24(SR) 18 q core-shell clusters

De En Jiang; Sheng Dai

doi:10.1021/ic8024588

From superatomic Au ₂₅(SR) ₁₈- to superatomic M@Au ₂₄(SR) ₁₈ ^q core-shell clusters

De En Jiang, Sheng Dai

Chemical Sciences Division

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

164 Scopus citations

Abstract

Au ₂₅(SR) ₁₈ - belongs to a new type of superatom that features an icosahedral Au ₁₃ core-shell structure and a protective layer of six RS(Au-SR) 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 ₂₅(SR) ₁₈ -, 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@Au ₂₄(SR) ₁₈ ^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 ₂₅(SR) ₁₈ - magic cluster, indicating that the electron-counting rule based on the superatom concept is powerful in predicting viable M@Au ₂₄(SR) ₁₈ ^q clusters. Our work opens up a promising area for experimental exploration.

Original language	English
Pages (from-to)	2720-2722
Number of pages	3
Journal	Inorganic Chemistry
Volume	48
Issue number	7
DOIs	https://doi.org/10.1021/ic8024588
State	Published - 2009

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title = "From superatomic Au 25(SR) 18- to superatomic M@Au 24(SR) 18 q core-shell clusters",

abstract = "Au 25(SR) 18 - belongs to a new type of superatom that features an icosahedral Au 13 core-shell structure and a protective layer of six RS(Au-SR) 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 25(SR) 18 -, 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@Au 24(SR) 18 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 25(SR) 18 - magic cluster, indicating that the electron-counting rule based on the superatom concept is powerful in predicting viable M@Au 24(SR) 18 q clusters. Our work opens up a promising area for experimental exploration.",

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T1 - From superatomic Au 25(SR) 18- to superatomic M@Au 24(SR) 18 q core-shell clusters

AU - Jiang, De En

AU - Dai, Sheng

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N2 - Au 25(SR) 18 - belongs to a new type of superatom that features an icosahedral Au 13 core-shell structure and a protective layer of six RS(Au-SR) 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 25(SR) 18 -, 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@Au 24(SR) 18 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 25(SR) 18 - magic cluster, indicating that the electron-counting rule based on the superatom concept is powerful in predicting viable M@Au 24(SR) 18 q clusters. Our work opens up a promising area for experimental exploration.

AB - Au 25(SR) 18 - belongs to a new type of superatom that features an icosahedral Au 13 core-shell structure and a protective layer of six RS(Au-SR) 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 25(SR) 18 -, 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@Au 24(SR) 18 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 25(SR) 18 - magic cluster, indicating that the electron-counting rule based on the superatom concept is powerful in predicting viable M@Au 24(SR) 18 q clusters. Our work opens up a promising area for experimental exploration.

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From superatomic Au ₂₅(SR) ₁₈- to superatomic M@Au ₂₄(SR) ₁₈ ^q core-shell clusters

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