Abstract
<p>The geometries, stabilities, and electronic properties of Zr<em><sub>n</sub></em>Al<sup>±<em>m</em></sup> (<em>n</em> = 1 – 7 and <em>m</em> = 0, 1) clusters were investigated at the UB3LYP/LANL2DZ level. The variations of structural and electronic properties with the changes of <em>n</em> and <em>m</em> were probed. Several possible multiplicities of each cluster were tested. The multiplicity of the most stable neutral clusters is 4 instead of 2. For all the three differently charged of Zr<em><sub>n</sub></em>Al clusters, the lowest-energy geometry is in favor of three-dimensional structure when <em>n</em> ≥ 3. The Zr<sub>3</sub>Al<sup>+</sup>, Zr<sub>4</sub>Al<sup>–</sup>, Zr<sub>5</sub>Al<sup> +</sup>, Zr<sub>6</sub>Al<sup>– </sup>and Zr<sub>7</sub>Alclusters are more stable than their corresponding differently charged species of the same size. Moreover, the odd-even oscillations are found in the fragmentation energy and the second-order difference of total energies for Zr<em><sub>n</sub></em>Al<sup>– </sup>clusters. The Zr<sub>2</sub>Al<sup>+ </sup>cluster is more inert to chemical reaction than others judged by the HOMO-LUMO gaps. NBO analysis was done to analysis the electronic properties.</p>
Highlights
The geometries, stabilities, and electronic properties of ZrnAl±m (n = 1 – 7 and m = 0, 1) clusters were investigated at the UB3LYP/LANL2DZ level
For all the three differently charged of ZrnAl clusters, the lowest-energy geometry is in favor of three-dimensional structure when n ≥ 3
The odd-even oscillations are found in the fragmentation energy and the second-order difference of total energies for ZrnAl– clusters
Summary
A large number of experimental and theoretical studies of clusters were performed (Alexandrova et al, 2004),(Zhai et al, 2003), (Lei, 2011), (Hua et al, 2013), (Addicoat et al, 2007), because they have many unique physical and chemical properties in the terms of the geometry and electronic properties (Schmidt et al, 1998), (Herry, 2012), and have potential applications in catalysis (Yamazoe et al, 2014), (Tang et al, 2014) , hydrogen storage (Ramos-Castillo et al, 2015), (Wu et al, 2015) etc. The metal, which is utilized as an alloying agent in steel and for making surgical appliances, is developed extensively by the chemical industry where corrosive agents are employed (Zhao et al, 2009), (Wang, 2006). Due to these special properties of TM Zr clusters, a number of research groups have been striving to investigate the geometrical structures and electronic properties for X-doped (X = metals) zirconium and the pure zirconium clusters recently.
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