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• W1973025685 abstract "The candidate structures for the ground-state geometry of the Al7M (M = Li, Cu, Ag, and Au) clusters are obtained within the spin-polarized density functional theory. Absorption energy, vertical ionization potential, vertical electron affinity, and the energy gap between the highest occupied molecular orbital (HOMO) level and the lowest unoccupied molecular orbital (LUMO) level have been calculated to investigate the effects of doping. Doping with Ag or Au can lead to a large HOMO−LUMO gap, low electron affinity, and increased ionization potential of Al7 cluster. In the lowest-energy structure of the Al7Au cluster, the Al atom binding to the Al6Au acts monovalent and the other six Al atoms are trivalent. Thus, the Al7Au cluster has 20 valence electrons, and its enhanced stability may be due to the electronic shell closure effect." @default.
• W1973025685 created "2016-06-24" @default.
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• W1973025685 date "2007-08-14" @default.
• W1973025685 modified "2023-09-23" @default.
• W1973025685 title "Al₇Ag and Al₇Au Clusters with Large Highest Occupied Molecular Orbital−Lowest Unoccupied Molecular Orbital Gap" @default.
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• W1973025685 doi "https://doi.org/10.1021/jp066782l" @default.
• W1973025685 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17696321" @default.
• W1973025685 hasPublicationYear "2007" @default.
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