Modeling the photoelectron spectra of the valence O2p-band of zinc oxide by the Xa-scattered wave method

被引：3

作者：

Mikheeva, EP ^{[1
]}

Zhidomirov, GM ^{[1
]}

Ruzankin, SF ^{[1
]}

Leontiev, SA ^{[1
]}

Devyatov, VG ^{[1
]}

Koshcheev, SV ^{[1
]}

Cherkashin, AE ^{[1
]}

机构：

[1] Russian Acad Sci, GK Boreskov Inst Catalysis, Siberian Branch, Novosibirsk, Russia

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 1997年 / 38卷 / 05期

关键词：

D O I：

10.1007/BF02763885

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The photoelectron spectra (PES) of the valence O2p-band of zinc oxide are modeled by X alpha-scattered wave cluster calculations in a wide range of incident quantum energies h nu (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 approximate to 7%.

引用

页码：732 / 741

页数：10

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