DFT Study of Structure, Electronic, Optical and Magnetic Properties of ZnO and Cu-Doped ZnO Clusters

Abstract:

The structure, polarizability and magnetic properties of Zn_nO_n and Cu-doped Zn_n-1O_n (n=2-12, 16) clusters are theoretically investigated using density-functional theory (DFT) at B3LYP/LanL2DZ level. For pure Zn_nO_n clusters, Zn₃O₃, Zn₈O₈ and Zn₁₂O₁₂ are relatively more stable unit, and the Zn_nO_n clusters with bigger HOMO-LUMO gap tends to have larger <α>/2n. For Cu-doped Zn_n-1O_n clusters, the substitution of Zn by Cu atom narrows the HOMO-LUMO gaps and enhances polarizability. In single-doped CuZn_n-1O_n clusters, the magnetic moments of O atoms bonded with Cu atoms are ferromagnetically coupled to the moments of the Cu atoms.

• Periodical: Key Engineering Materials (Volume 483)
• Pages: 569-573
• DOI: https://doi.org/10.4028/www.scientific.net/KEM.483.569
• Online since: June 2011
• Authors: Jian Ning Ding, Xiu Qin Wang, Ning Yi Yuan
• Keywords: Cluster, Cu-Doped Zn_n-1O_n, Property Analysis, Structure, Zn_nO_n

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