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Calculation of adsorption and interaction mechanisms of O₂ and CO₂ molecules on BaTiO₃ surface
The paper presents the results of quantum chemical calculations using the extended Huckel method for adsorption of O₂ and CO molecules on BaTiO₃ surface. It is shown that on (001) surface, the physical adsorption is dominant, whereas on (002) surface the chemical adsorption prevails, the Ti ions...
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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Інститут фізики конденсованих систем НАН України
2003
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| Series: | Condensed Matter Physics |
| Online Access: | http://dspace.nbuv.gov.ua/handle/123456789/120717 |
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