Gold-caged metal clusters with large HOMO-LUMO gap and high electron affinty
Gold-caged metal clusters with large HOMO-LUMO gap and high electron affinty
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DOI：
10.1021/ja055407o
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发表时间：
2005-11-16
影响因子：
15
通讯作者：
Zeng, XC
中科院分区：
文献类型：
--
作者：
Gao, Y;Bulusu, S;Zeng, XC
我们报道了一系列等电子金笼金属团簇M@Au14(M=Zr，Hf)和阴离子团簇M@Au14-(M=Sc，Y)，它们都具有比著名的四面体团簇Au20更大的HOMO−LUMO能隙。3D金属团簇具有非常大的HOMO−LUMO能隙(1.77eV)。M@AU14(M=Sc，Y)的电子亲和能和垂直剥离能不仅高于“超卤素”二十面体Al_(13)原子团簇，甚至可能高于元素电子亲和势或垂直剥离能最高的氯原子(3.61 eV)。
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 Au20the 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 Al13cluster but also possibly even higher than a Cl atom which has the highest (measured) elemental EA or VDE (3.61 eV).