The Density Functional Theory Study of Electronical Properties of (ZnO)12 Clusters During Gas Adsorption
A density functional theory study of the adsorption of molecules of different gases (O2, H2O, CO, NO2, NH3, CH3OH, C3H6O and C2H5OH) on the surface of nanoclusters Zn12O12 were performed. For each cluster an optimization (relaxation) of structures geometry were performed and then the molecules of O2...
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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Sumy State University
2015-12-01
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| Series: | Журнал нано- та електронної фізики |
| Subjects: | |
| Online Access: | http://jnep.sumdu.edu.ua/download/numbers/2015/4/articles/jnep_2015_V7_04090.pdf |
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