Abstract

The geometries, stabilities, and electronic properties of Zr_nAl^±m (n = 1 – 7 and m = 0, 1) clusters were investigated at the UB3LYP/LANL2DZ level. The variations of structural and electronic properties with the changes of n and m 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_nAl clusters, the lowest-energy geometry is in favor of three-dimensional structure when n ≥ 3. The Zr₃Al⁺, Zr₄Al^–, Zr₅Al ⁺, Zr₆Al^– and Zr₇Alclusters 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_nAl^– clusters. The Zr₂Al⁺ cluster is more inert to chemical reaction than others judged by the HOMO-LUMO gaps. NBO analysis was done to analysis the electronic properties.

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