DFT Study of Structure, Electronic, Optical and Magnetic Properties of ZnO and Cu-Doped ZnO Clusters
The structure, polarizability and magnetic properties of ZnnOn and Cu-doped Znn-1On (n=2-12, 16) clusters are theoretically investigated using density-functional theory (DFT) at B3LYP/LanL2DZ level. For pure ZnnOn clusters, Zn3O3, Zn8O8 and Zn12O12 are relatively more stable unit, and the ZnnOn clusters with bigger HOMO-LUMO gap tends to have larger <α>/2n. For Cu-doped Znn-1On clusters, the substitution of Zn by Cu atom narrows the HOMO-LUMO gaps and enhances polarizability. In single-doped CuZnn-1On clusters, the magnetic moments of O atoms bonded with Cu atoms are ferromagnetically coupled to the moments of the Cu atoms.
J. N. Ding et al., "DFT Study of Structure, Electronic, Optical and Magnetic Properties of ZnO and Cu-Doped ZnO Clusters", Key Engineering Materials, Vol. 483, pp. 569-573, 2011