Oxygen chemisorption on the PbS(001) surface: Quantum-chemical modeling

被引：0
|
作者：
A. S. Zyubin
T. S. Zyubina
L. V. Yashina
V. I. Shtanov
机构：
[1] Russian Academy of Sciences,Institute of Problems of Chemical Physics
[2] Moscow State University,undefined
来源：
Russian Journal of Inorganic Chemistry | 2009年 / 54卷
关键词：
Oxygen Atom; Sulfur Atom; Stabilization Energy; Oxygen Chemisorption; Lead Atom;
D O I：
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中图分类号：
学科分类号：
摘要：
The structure and stability of local centers involving a different number of oxygen atoms on the surface of crystalline lead sulfide (001) were calculated in the framework of the cluster approach by the hybrid density functional theory B3LYP method. The trends of the formation of such centers and changes in the core electron binding energies for the sulfur and lead atoms constituting these centers were considered.
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