Au42: An alternative icosahedral golden fullerene cage

Yi Gao; Xiao Cheng Zeng

doi:10.1021/ja050435s

Au₄₂: An alternative icosahedral golden fullerene cage

Yi Gao, Xiao Cheng Zeng

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

117 Citations (Scopus)

Abstract

We present a new icosahedral gold fullerene, Au₄₂, based on density functional theory calculations. The Au₄₂ fullerene has a nanoscale hollow space that can hold up to 13 Au atoms. The Au₄₂ fullerene also has a larger HOMO-LUMO gap compared to the compact-filling geometries. However, unlike the known gold fullerene Au₃₂, the Au₄₂ fullerene does not satisfy the 2(N + 1)² aromatic rule and has a positive NICS value at the center of the cage. These two nanometer-sized gold fullerenes can be used as golden cages to accommodate other atoms or molecules for the purpose of studying fundamental chemistry because of their apparently dissimilar chemical characteristics, or they can be used as structural motifs to build highly stable core-shell nanoclusters or novel cluster-assembled materials. Copyright © 2005 American Chemical Society.

Original language	English
Pages (from-to)	3698-3699
Journal	Journal of the American Chemical Society
Volume	127
Issue number	11
DOIs	https://doi.org/10.1021/ja050435s
Publication status	Published - 23 Mar 2005
Externally published	Yes

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title = "Au42: An alternative icosahedral golden fullerene cage",

abstract = "We present a new icosahedral gold fullerene, Au42, based on density functional theory calculations. The Au42 fullerene has a nanoscale hollow space that can hold up to 13 Au atoms. The Au42 fullerene also has a larger HOMO-LUMO gap compared to the compact-filling geometries. However, unlike the known gold fullerene Au32, the Au42 fullerene does not satisfy the 2(N + 1)2 aromatic rule and has a positive NICS value at the center of the cage. These two nanometer-sized gold fullerenes can be used as golden cages to accommodate other atoms or molecules for the purpose of studying fundamental chemistry because of their apparently dissimilar chemical characteristics, or they can be used as structural motifs to build highly stable core-shell nanoclusters or novel cluster-assembled materials. Copyright {\textcopyright} 2005 American Chemical Society.",

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N2 - We present a new icosahedral gold fullerene, Au42, based on density functional theory calculations. The Au42 fullerene has a nanoscale hollow space that can hold up to 13 Au atoms. The Au42 fullerene also has a larger HOMO-LUMO gap compared to the compact-filling geometries. However, unlike the known gold fullerene Au32, the Au42 fullerene does not satisfy the 2(N + 1)2 aromatic rule and has a positive NICS value at the center of the cage. These two nanometer-sized gold fullerenes can be used as golden cages to accommodate other atoms or molecules for the purpose of studying fundamental chemistry because of their apparently dissimilar chemical characteristics, or they can be used as structural motifs to build highly stable core-shell nanoclusters or novel cluster-assembled materials. Copyright © 2005 American Chemical Society.

AB - We present a new icosahedral gold fullerene, Au42, based on density functional theory calculations. The Au42 fullerene has a nanoscale hollow space that can hold up to 13 Au atoms. The Au42 fullerene also has a larger HOMO-LUMO gap compared to the compact-filling geometries. However, unlike the known gold fullerene Au32, the Au42 fullerene does not satisfy the 2(N + 1)2 aromatic rule and has a positive NICS value at the center of the cage. These two nanometer-sized gold fullerenes can be used as golden cages to accommodate other atoms or molecules for the purpose of studying fundamental chemistry because of their apparently dissimilar chemical characteristics, or they can be used as structural motifs to build highly stable core-shell nanoclusters or novel cluster-assembled materials. Copyright © 2005 American Chemical Society.

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