A global search of highly stable gold-covered bimetallic clusters M@Au n (n = 8-17): Endohedral gold clusters

Yi Gao; Satya Bulusu; Xiao Cheng Zeng

doi:10.1002/cphc.200600472

A global search of highly stable gold-covered bimetallic clusters M@Au _n (n = 8-17): Endohedral gold clusters

Yi Gao, Satya Bulusu, Xiao Cheng Zeng

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

91 Citations (Scopus)

Abstract

(Figure Presented) Perfect bonding: A global search is performed for the lowest-energy structures of a series of gold-based bimetallic clusters MAu n (n = 8-17), all satisfying the 18-electron rule. Starting from n = 9, the hetero-metal atom (M) prefers to be entirely covered by gold atoms Aun to attain the lowest-energy structure. W@Au12, Zr@Au14, Sc@Au15, and Y@Au15 are the "magic-number" clusters, having the highest binding energy per atom and the largest HOMO-LUMO gap. © 2006 Wiley-VCH Verlag GmbH & Co. KGaA.

Original language	English
Pages (from-to)	2275-2278
Journal	ChemPhysChem
Volume	7
Issue number	11
DOIs	https://doi.org/10.1002/cphc.200600472
Publication status	Published - 13 Nov 2006
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].

Research Keywords

Cluster compounds
Density functional calculations
Electronic structure
Global minimum
Gold

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title = "A global search of highly stable gold-covered bimetallic clusters M@Au n (n = 8-17): Endohedral gold clusters",

abstract = "(Figure Presented) Perfect bonding: A global search is performed for the lowest-energy structures of a series of gold-based bimetallic clusters MAu n (n = 8-17), all satisfying the 18-electron rule. Starting from n = 9, the hetero-metal atom (M) prefers to be entirely covered by gold atoms Aun to attain the lowest-energy structure. W@Au12, Zr@Au14, Sc@Au15, and Y@Au15 are the {"}magic-number{"} clusters, having the highest binding energy per atom and the largest HOMO-LUMO gap. {\textcopyright} 2006 Wiley-VCH Verlag GmbH & Co. KGaA.",

keywords = "Cluster compounds, Density functional calculations, Electronic structure, Global minimum, Gold",

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T2 - Endohedral gold clusters

AU - Gao, Yi

AU - Bulusu, Satya

AU - Zeng, Xiao Cheng

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].

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N2 - (Figure Presented) Perfect bonding: A global search is performed for the lowest-energy structures of a series of gold-based bimetallic clusters MAu n (n = 8-17), all satisfying the 18-electron rule. Starting from n = 9, the hetero-metal atom (M) prefers to be entirely covered by gold atoms Aun to attain the lowest-energy structure. W@Au12, Zr@Au14, Sc@Au15, and Y@Au15 are the "magic-number" clusters, having the highest binding energy per atom and the largest HOMO-LUMO gap. © 2006 Wiley-VCH Verlag GmbH & Co. KGaA.

AB - (Figure Presented) Perfect bonding: A global search is performed for the lowest-energy structures of a series of gold-based bimetallic clusters MAu n (n = 8-17), all satisfying the 18-electron rule. Starting from n = 9, the hetero-metal atom (M) prefers to be entirely covered by gold atoms Aun to attain the lowest-energy structure. W@Au12, Zr@Au14, Sc@Au15, and Y@Au15 are the "magic-number" clusters, having the highest binding energy per atom and the largest HOMO-LUMO gap. © 2006 Wiley-VCH Verlag GmbH & Co. KGaA.

KW - Cluster compounds

KW - Density functional calculations

KW - Electronic structure

KW - Global minimum

KW - Gold

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