Modeling of the interactions between defect vanadium dioxide surface and water and/or ethanol molecules
The temperature of phase transition (TPT) has been shown in experimental way to decrease or increase due to adsorption of water or ethanol respectively on VO2 surface. An excess of water vapor results in semiconductor degradation into insulator. Quantum chemical analysis of changes in the electron s...
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| Date: | 2008 |
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| Main Authors: | , , |
| Format: | Article |
| Language: | Russian |
| Published: |
Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine
2008
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| Online Access: | https://surfacezbir.com.ua/index.php/surface/article/view/252 |
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| Journal Title: | Surface |
| Download file: |  |
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Surface| Summary: | The temperature of phase transition (TPT) has been shown in experimental way to decrease or increase due to adsorption of water or ethanol respectively on VO2 surface. An excess of water vapor results in semiconductor degradation into insulator. Quantum chemical analysis of changes in the electron structure of the systems simulated for water and ethanol vapor interactions with vanadium dioxide surface has shown the adsorption to occur on defects – subcoordinated vanadium atoms bearing uncoupled electron. A decrease in TPT is a result of binding part of such sites. An infilling surface with water or ethanol molecules should promote TPT increase. |
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