Gold-caged metal clusters with large HOMO-LUMO gap and high electron affinity.
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).
Gao
Yi
Y
Department of Chemistry, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, USA.
Bulusu
Satya
S
Zeng
Xiao Cheng
XC