Density-Functional Study of Structural and Electronic Properties of the ZrnAl±m Clusters

  •  Jun-Zai Yu    
  •  Feng-Qi Zhao    
  •  Si-Yu Xu    
  •  Lu-Jing Sun    
  •  Xue-Hai Ju    


The geometries, stabilities, and electronic properties of ZrnAl±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 ZrnAl clusters, the lowest-energy geometry is in favor of three-dimensional structure when n ≥ 3. The Zr3Al+, Zr4Al, Zr5Al +, Zr6Aland 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 ZrnAlclusters. 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.

This work is licensed under a Creative Commons Attribution 4.0 License.
  • ISSN(Print): 1916-9698
  • ISSN(Online): 1916-9701
  • Started: 2009
  • Frequency: semiannual

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