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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Multiple-Valence Aluminum and the Electronic and Geometric Structure of AlnOm Clusters
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Multiple-Valence Aluminum and the Electronic and Geometric Structure of AlnOm Clusters

机译：多价铝和Alnom集群的电子和几何结构

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摘要

Electronic stability in aluminum clusters is typically associated with either closed electronic shells of delocalized electrons or a +3 oxidation state of aluminum. To investigate whether there are alternative routes toward electronic stability in aluminum oxide clusters, we used theoretical methods to examine the geometric and electronic structure of AlnOm (2 <= n <= 7; 1 <= m <= 10) clusters. Electronically stable clusters with large HOMO-LUMO (highest occupied molecular orbital and lowest unoccupied molecular orbital) gaps were identified and could be grouped into two categories. (1) Al(2)nO(3)n clusters with a +3 oxidation state on the aluminum and (2) planar clusters including Al4O4, Al5O3, Al6O5, and Al6O6. The structures of the planar clusters have external Al atoms bound to a single O atom. Their electronic stability is explained by the multiple-valence Al sites, with the internal Al atoms having an oxidation state of +3, whereas the external Al atoms have an oxidation state of +1.
机译：铝簇中的电子稳定性通常与闭合电子的闭合电子壳或铝的+3氧化状态相关联。为了研究是否存在铝氧化铝簇中的电子稳定性的替代路线，我们使用了理论方法来检查ALNOM的几何和电子结构（2 <= n <= 7; 1 <= m <= 10）簇。鉴定了具有大型Homo-Lumo（最高占用的分子轨道和最低未占用的分子轨道）间隙的电子稳定簇，并且可以分为两类。 （1）Al（2）NO（3）N簇，铝和（2）平面簇，包括AL4O4，AL5O3，AL6O5和AL6O6。平面簇的结构具有与单个O原子结合的外部Al原子。它们的电子稳定性由多价Al位点解释，内部Al原子具有+3的氧化状态，而外部Al原子具有+1的氧化状态。

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