Paper Title:
DFT Study of Structure, Electronic, Optical and Magnetic Properties of ZnO and Cu-Doped ZnO Clusters
  Abstract

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.

  Info
Periodical
Edited by
Xiaohao Wang
Pages
569-573
DOI
10.4028/www.scientific.net/KEM.483.569
Citation
J. N. Ding, X. Q. Wang, N. Y. Yuan, "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
Online since
June 2011
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$32.00
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