Modeling the Photoelectron Spectra of the Valence O2p -Band of Zinc Oxide by the Xα-Scattered Wave Method
Full article
| Общее |
Language:
Английский,
Genre:
Full article,
Status:
Published,
Source type:
Translated
|
| Journal |
Journal of Structural Chemistry
ISSN: 0022-4766
, E-ISSN: 1573-8779
|
| Output data |
Year: 1997,
Volume: 38,
Number: 5,
Pages: 732-741
Pages count
: 10
DOI:
10.1007/BF02763885
|
| Tags |
Valence Band Zinc Oxide Photoelectron Spectrum Partial Density Partial Contribution |
| Authors |
Mikheeva E.P.
1
,
Zhidomirov G.M.
1
,
Ruzankin S.F.
1
,
Leontʹev S.A.
1
,
Devyatov V.G.
1
,
Koshcheev S.V.
1
,
Cherkashin A.E.
1
|
| Affiliations |
| 1 |
G. K. Boreskov Institute of Catalysis, Siberian Branch, Russian Academy of Sciences
|
|
The photoelectron spectra (PES) of the valence O2p-band of zinc oxide are modeled by Xα-scattered wave cluster calculations in a wide range of incident quantum energies hv (from 30 to 150 eV and 1253.6 eV). For the Zn10O10 cluster, the calculated intensities of PES reproduce well the specific features of the experimental spectra. It is shown that Zn3d-electrons participate in covalent binding of zinc and oxygen. The admixture of the Zn3d-states in the hybrid orbitals of the valence band is ≈7%.