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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U2 - 10.1063/1.2969083
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 -