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Probing the Geometric and Electronic Effects of Aluminum–Magnesium Clusters on Reactivity Toward Oxygen
Journal of Cluster Science ( IF 2.8 ) Pub Date : 2020-04-27 , DOI: 10.1007/s10876-020-01803-w
Lihong Zhang , Xiangliang Ma , Xiangyu Guo , Ning Wang , Shiping Huang

In this work, we perform detailed density functional theory (DFT) calculations to systematically study the composition-dependent structural, thermodynamic and electronic properties of Mg–Al alloy clusters with 55 atoms. It is found that the Al-rich clusters, such as Mg12Al43 and Mg12Al43 generally possess higher thermodynamic stability and exhibit distinctive electronic properties. Especially for Mg12Al43, there is relatively large gap between the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), suggesting that the Mg12Al43 may possess higher resistance to the reactivity with oxygen. In addition, we also study single O atom and 3O2 adsorption on the Al55, Mg55, Mg12Al43 and Mg12Al43 clusters. Through comparing their adsorption energies, we find that the H1 sites (on the hollow site of one triangular facet among two edge and one vertex atoms) energetically are the most stable O adsorption site for all clusters. Most importantly, for 3O2 adsorbed on Mg12Al43 and Mg12Al43 clusters, replacing the Al atoms of Al55 cluster with Mg atoms can effectively weaken the adsorption of oxygen and enhance the resistance to oxidation.



中文翻译:

探究铝镁团簇对氧反应性的几何和电子效应

在这项工作中,我们执行详细的密度泛函理论(DFT)计算,以系统地研究具有55个原子的Mg-Al合金簇的成分依赖性结构,热力学和电子性质。据发现,该富铝的簇,如Mg 12的Al 43和Mg 12的Al 43 -通常具有更高的热力学稳定性和表现出独特的电子性质。尤其是对于镁1243 - ,存在的最高占据分子轨道(HOMO)之间的相对大的间隙和最低未占分子轨道(LUMO),这表明所述Mg 12的Al 43 -可能具有更高的抗氧反应性。此外,我们还研究了1个O原子和3 ö 2吸附在Al 55,镁55,镁12的Al 43和Mg 12个的Al 43 -簇。通过比较它们的吸附能,我们发现H1位点(位于两个边缘和一个顶点原子之间的一个三角形小平面的空心位点)在能量上是所有簇中最稳定的O吸附位点。最重要的是,对3 ö 2吸附对Mg 12的Al 43和Mg 12的Al 43 -用Mg原子代替Al 55团簇的Al原子可以有效地削弱氧的吸附并增强抗氧化性。

更新日期:2020-04-27
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