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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| Language: | English |
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Sumy State University
2015-12-01
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| Series: | Журнал нано- та електронної фізики |
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| Online Access: | http://jnep.sumdu.edu.ua/download/numbers/2015/4/articles/jnep_2015_V7_04090.pdf |
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| author | O.V. Bovgyra R.V. Bovgyra D.І. Popovych А.S. Serednytski |
| author_facet | O.V. Bovgyra R.V. Bovgyra D.І. Popovych А.S. Serednytski |
| author_sort | O.V. Bovgyra |
| collection | DOAJ |
| description | 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, H2O, CO, NO2, NH3, methanol, acetone and ethanol had been added to the surface. It was determined that the molecules of H2O, CO, NO2, NH3, CH3OH, C3H6O and C2H5OH increase the concentration of the main charge carriers (electrons) in sensor systems, whereas molecule O2, reduce their concentration. Adsorption of molecules causes the reducing of the band gap of nanoclusters. The sharpest decrease is observed for O2 molecules, and among donor molecules the greatest impact was observed with CO and NH3 molecules. |
| format | Article |
| id | doaj-art-db9b5e18d7ca47c285646265fcf4746d |
| institution | Kabale University |
| issn | 2077-6772 |
| language | English |
| publishDate | 2015-12-01 |
| publisher | Sumy State University |
| record_format | Article |
| series | Журнал нано- та електронної фізики |
| spelling | doaj-art-db9b5e18d7ca47c285646265fcf4746d2025-08-20T03:24:51ZengSumy State UniversityЖурнал нано- та електронної фізики2077-67722015-12-017404090-104090-6The Density Functional Theory Study of Electronical Properties of (ZnO)12 Clusters During Gas AdsorptionO.V. Bovgyra0R.V. Bovgyra1D.І. Popovych2А.S. Serednytski3Ivan Franko National University of Lviv, 8a, Kyrylo and Mefodiy Str., 79005 Lviv, UkrainePidstryhach Institute for Applied Problems of Mechanics and Mathematics NAS Ukraine, 3-b, Naukova Str., 79060 Lviv, UkrainePidstryhach Institute for Applied Problems of Mechanics and Mathematics NAS Ukraine, 3-b, Naukova Str., 79060 Lviv, UkrainePidstryhach Institute for Applied Problems of Mechanics and Mathematics NAS Ukraine, 3-b, Naukova Str., 79060 Lviv, UkraineA 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, H2O, CO, NO2, NH3, methanol, acetone and ethanol had been added to the surface. It was determined that the molecules of H2O, CO, NO2, NH3, CH3OH, C3H6O and C2H5OH increase the concentration of the main charge carriers (electrons) in sensor systems, whereas molecule O2, reduce their concentration. Adsorption of molecules causes the reducing of the band gap of nanoclusters. The sharpest decrease is observed for O2 molecules, and among donor molecules the greatest impact was observed with CO and NH3 molecules.http://jnep.sumdu.edu.ua/download/numbers/2015/4/articles/jnep_2015_V7_04090.pdfSensing propertiesZnO clustersDensity functional theor |
| spellingShingle | O.V. Bovgyra R.V. Bovgyra D.І. Popovych А.S. Serednytski The Density Functional Theory Study of Electronical Properties of (ZnO)12 Clusters During Gas Adsorption Журнал нано- та електронної фізики Sensing properties ZnO clusters Density functional theor |
| title | The Density Functional Theory Study of Electronical Properties of (ZnO)12 Clusters During Gas Adsorption |
| title_full | The Density Functional Theory Study of Electronical Properties of (ZnO)12 Clusters During Gas Adsorption |
| title_fullStr | The Density Functional Theory Study of Electronical Properties of (ZnO)12 Clusters During Gas Adsorption |
| title_full_unstemmed | The Density Functional Theory Study of Electronical Properties of (ZnO)12 Clusters During Gas Adsorption |
| title_short | The Density Functional Theory Study of Electronical Properties of (ZnO)12 Clusters During Gas Adsorption |
| title_sort | density functional theory study of electronical properties of zno 12 clusters during gas adsorption |
| topic | Sensing properties ZnO clusters Density functional theor |
| url | http://jnep.sumdu.edu.ua/download/numbers/2015/4/articles/jnep_2015_V7_04090.pdf |
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