MODELING THE PHOTOELECTRON-SPECTRA OF THE VALENCE O2P-BAND OF ZINC-OXIDE BY THE XA-SCATTERED WAVE METHOD

Authors
MIKHEEVA EP ZHIDOMIROV GM RUZANKIN SF LEONTIEV SA DEVYATOV VG KOSHCHEEV SV CHERKASHIN AE
Citation
Ep. Mikheeva et al., MODELING THE PHOTOELECTRON-SPECTRA OF THE VALENCE O2P-BAND OF ZINC-OXIDE BY THE XA-SCATTERED WAVE METHOD, Journal of structural chemistry, 38(5), 1997, pp. 732-741
Citations number
42
Journal title
Journal of structural chemistry → ACNP
ISSN journal
00224766
Volume
38
Issue
5
Year of publication
1997
Pages
732 - 741
Database
ISI
SICI code
0022-4766(1997)38:5<732:MTPOTV>2.0.ZU;2-W
Abstract
The photoelectron spectra (PES) of the valence O2p-band of zinc oxide are modeled by X alpha-scattered wave cluster calculations in a wide r ange of incident quantum energies h nu (from 30 to 150 eV and 1253.6 e V). For the Zn10O10 cluster, the calculated intensities of PES reprodu ce well the specific features of the experimental spectra. It is shown that Zn3d-electrons participate in covalent binding of zinc and oxyge n. The admixture of the Zn3d-states in the hybrid orbitals of the vale nce band is approximate to 7%.