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

被引：135

作者：

Gao, Y ^{[1
]}

Bulusu, S ^{[1
]}

Zeng, XC ^{[1
]}

机构：

[1] Univ Nebraska, Dept Chem, Lincoln, NE 68588 USA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2005年 / 127卷 / 45期

关键词：

D O I：

10.1021/ja055407o

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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."

引用

页码：15680 / 15681

页数：2

共 29 条

[1] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].