Medium-sized double magic metal clusters: Al@Cu54- and Al@Ag54-

Yi Gao; Nan Shao; X. C. Zeng

doi:10.1063/1.2969083

Medium-sized double magic metal clusters: Al@Cu₅₄- and Al@Ag₅₄-

Yi Gao
, Nan Shao
, X. C. Zeng

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

7 Citations (Scopus)

Abstract

Medium-sized double magic metal clusters, Al@ Ag54- and Al@ Cu54-, are predicted based on unbiased global search and density functional calculation. Both bimetallic core-shell clusters have icosahedral symmetry, and they are much lower in energies than all other low-lying isomers. In contrast, the icosahedral cluster Al@ Au54- is a high-energy isomer. Both Al@ Ag54- and Al@ Cu54- exhibit appreciable gaps between the highest occupied molecular orbital and the lowest unoccupied molecular orbital, and strong spherical aromaticity, which provide two additional evidences for the likelihood of their high stability. The simulated anion photoelectron spectra and optical absorption spectra are readily compared with future experiments. © 2008 American Institute of Physics.

Original language	English
Article number	084703
Journal	Journal of Chemical Physics
Volume	129
Issue number	8
DOIs	https://doi.org/10.1063/1.2969083
Publication status	Published - 2008
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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@article{2ab83b524200485bb79de2df99c63387,

title = "Medium-sized double magic metal clusters: Al@Cu54- and Al@Ag54-",

abstract = "Medium-sized double magic metal clusters, Al@ Ag54- and Al@ Cu54-, are predicted based on unbiased global search and density functional calculation. Both bimetallic core-shell clusters have icosahedral symmetry, and they are much lower in energies than all other low-lying isomers. In contrast, the icosahedral cluster Al@ Au54- is a high-energy isomer. Both Al@ Ag54- and Al@ Cu54- exhibit appreciable gaps between the highest occupied molecular orbital and the lowest unoccupied molecular orbital, and strong spherical aromaticity, which provide two additional evidences for the likelihood of their high stability. The simulated anion photoelectron spectra and optical absorption spectra are readily compared with future experiments. {\textcopyright} 2008 American Institute of Physics.",

author = "Yi Gao and Nan Shao and Zeng, \{X. C.\}",

note = "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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TY - JOUR

T1 - Medium-sized double magic metal clusters

T2 - Al@Cu54- and Al@Ag54-

AU - Gao, Yi

AU - Shao, Nan

AU - Zeng, X. C.

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 - 2008

Y1 - 2008

N2 - Medium-sized double magic metal clusters, Al@ Ag54- and Al@ Cu54-, are predicted based on unbiased global search and density functional calculation. Both bimetallic core-shell clusters have icosahedral symmetry, and they are much lower in energies than all other low-lying isomers. In contrast, the icosahedral cluster Al@ Au54- is a high-energy isomer. Both Al@ Ag54- and Al@ Cu54- exhibit appreciable gaps between the highest occupied molecular orbital and the lowest unoccupied molecular orbital, and strong spherical aromaticity, which provide two additional evidences for the likelihood of their high stability. The simulated anion photoelectron spectra and optical absorption spectra are readily compared with future experiments. © 2008 American Institute of Physics.

AB - Medium-sized double magic metal clusters, Al@ Ag54- and Al@ Cu54-, are predicted based on unbiased global search and density functional calculation. Both bimetallic core-shell clusters have icosahedral symmetry, and they are much lower in energies than all other low-lying isomers. In contrast, the icosahedral cluster Al@ Au54- is a high-energy isomer. Both Al@ Ag54- and Al@ Cu54- exhibit appreciable gaps between the highest occupied molecular orbital and the lowest unoccupied molecular orbital, and strong spherical aromaticity, which provide two additional evidences for the likelihood of their high stability. The simulated anion photoelectron spectra and optical absorption spectra are readily compared with future experiments. © 2008 American Institute of Physics.

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DO - 10.1063/1.2969083

M3 - RGC 21 - Publication in refereed journal

SN - 0021-9606

VL - 129

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 8

M1 - 084703

ER -