Metal aromaticity is a relatively new finding in the literature. In this work, we examine the models built with one of its simplest examples, viz. tri-aluminum cluster, through atomic probes and analyze with information-theoretic approach (ITA). Our results show that probe atoms are able to switch between aromaticity and antiaromaticity, different spin states exhibit vastly different aromaticity behaviors, and strong linear relationships can be obtained between electronic properties and ITA quantities such as Shannon entropy, Ghosh-Berkowitz-Parr entropy and information gain. These results deepen our understanding about metal aromaticity and pave a route towards investigating this phenomenon from a new perspective.

金属芳香性是文献中相对较新的发现。在这项工作中，我们将检查使用其最简单的示例之一即viz构建的模型。三铝团簇，通过原子探针并用信息论方法（ITA）进行分析。我们的结果表明，探针原子能够在芳香性和抗芳香性之间切换，不同的自旋态表现出截然不同的芳香性行为，并且可以在电子特性和ITA量之间获得强线性关系，例如香农熵，Ghosh-Berkowitz-Parr熵和信息获得。这些结果加深了我们对金属芳香性的理解，并为从新的角度研究这种现象铺平了道路。