Gold-caged metal clusters with large HOMO-LUMO gap and high electron affinity

Yi Gao; Satya Bulusu; Xiao Cheng Zeng

doi:10.1021/ja055407o

Gold-caged metal clusters with large HOMO-LUMO gap and high electron affinity

Yi Gao
, Satya Bulusu
, Xiao Cheng Zeng

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

152 Citations (Scopus)

Abstract

We report a series of isoelectronic gold-caged metal clusters, M@Au₁₄ (M = Zr, Hf), and anion clusters, M@Au₁₄^- (M = Sc, Y), all having a calculated HOMO-LUMO gap larger than the well-known tetrahedral cluster Au₂₀-the 3D metal cluster with a very large measured HOMO-LUMO gap (1.77 eV). The clusters M@Au14 (M = Sc, Y) also exhibit a calculated electron affinity (EA) and vertical detachment energy (VDE) not only higher than the "superhalogen" icosahedral Al₁₃ cluster but also possibly even higher than a Cl atom which has the highest (measured) elemental EA or VDE (3.61 eV). Copyright © 2005 American Chemical Society.

Original language	English
Pages (from-to)	15680-15681
Journal	Journal of the American Chemical Society
Volume	127
Issue number	45
DOIs	https://doi.org/10.1021/ja055407o
Publication status	Published - 16 Nov 2005
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].

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abstract = "We report a series of isoelectronic gold-caged metal clusters, M@Au14 (M = Zr, Hf), and anion clusters, M@Au14- (M = Sc, Y), all having a calculated HOMO-LUMO gap larger than the well-known tetrahedral cluster Au20-the 3D metal cluster with a very large measured HOMO-LUMO gap (1.77 eV). The clusters M@Au14 (M = Sc, Y) also exhibit a calculated electron affinity (EA) and vertical detachment energy (VDE) not only higher than the {"}superhalogen{"} icosahedral Al13 cluster but also possibly even higher than a Cl atom which has the highest (measured) elemental EA or VDE (3.61 eV). Copyright {\textcopyright} 2005 American Chemical Society.",

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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].

PY - 2005/11/16

Y1 - 2005/11/16

N2 - We report a series of isoelectronic gold-caged metal clusters, M@Au14 (M = Zr, Hf), and anion clusters, M@Au14- (M = Sc, Y), all having a calculated HOMO-LUMO gap larger than the well-known tetrahedral cluster Au20-the 3D metal cluster with a very large measured HOMO-LUMO gap (1.77 eV). The clusters M@Au14 (M = Sc, Y) also exhibit a calculated electron affinity (EA) and vertical detachment energy (VDE) not only higher than the "superhalogen" icosahedral Al13 cluster but also possibly even higher than a Cl atom which has the highest (measured) elemental EA or VDE (3.61 eV). Copyright © 2005 American Chemical Society.

AB - We report a series of isoelectronic gold-caged metal clusters, M@Au14 (M = Zr, Hf), and anion clusters, M@Au14- (M = Sc, Y), all having a calculated HOMO-LUMO gap larger than the well-known tetrahedral cluster Au20-the 3D metal cluster with a very large measured HOMO-LUMO gap (1.77 eV). The clusters M@Au14 (M = Sc, Y) also exhibit a calculated electron affinity (EA) and vertical detachment energy (VDE) not only higher than the "superhalogen" icosahedral Al13 cluster but also possibly even higher than a Cl atom which has the highest (measured) elemental EA or VDE (3.61 eV). Copyright © 2005 American Chemical Society.

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U2 - 10.1021/ja055407o

DO - 10.1021/ja055407o

M3 - RGC 21 - Publication in refereed journal

SN - 0002-7863

VL - 127

SP - 15680

EP - 15681

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

IS - 45

ER -

Gold-caged metal clusters with large HOMO-LUMO gap and high electron affinity

Abstract

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