CALCULATION OF ADSORPTION AND INTERACTION MECHANISMS OF O<sub>2</sub> AND CO<sub>2</sub> MOLECULES ON BaTiO<sub>3</sub> SURFACE

CALCULATION OF ADSORPTION AND INTERACTION MECHANISMS OF O<sub>2</sub> AND CO<sub>2</sub> MOLECULES ON BaTiO<sub>3</sub> SURFACE

The paper presents the results of quantum chemical calculations using the extended Huckel method for adsorption of O<sub>2</sub> and CO molecules on BaTiO<sub>3</sub> surface. It is shown that on (001) surface, the physical adsorption is dominant, whereas on (002) surface the...

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Bibliographic Details
Main Authors: I.D.Sejkovskij, V.N.Zhiharev, Yu.V.Popik
Format: Article
Language:English
Published: Institute for Condensed Matter Physics 2003-01-01
Series:Condensed Matter Physics
Subjects:
surface
electron density
semiempirical quantum chemical methods and calculations
adatoms
clusters
barium titanate BaTiO<sub>3</sub>
Online Access:http://dx.doi.org/10.5488/CMP.6.2.281

Internet

http://dx.doi.org/10.5488/CMP.6.2.281

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