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

Abstract:

Article Preview

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 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

Online since:

June 2011

Export:

Price:

$35.00

In order to see related information, you need to Login.

In order to see related information, you need to Login.