The Density Functional Theory Study of Electronical Properties of (ZnO)12 Clusters During Gas Adsorption

Authors O.V. Bovgyra1 , R.V. Bovgyra2 , D.І. Popovych2,3 , А.S. Serednytski2
Affiliations

1 Ivan Franko National University of Lviv, 8a, Kyrylo and Mefodiy Str., 79005 Lviv, Ukraine

2 Pidstryhach Institute for Applied Problems of Mechanics and Mathematics NAS Ukraine, 3-b, Naukova Str., 79060 Lviv, Ukraine

3 Lviv Polytechnic National University, 12, S. Bandery Str., 79013 Lviv, Ukraine

Е-mail [email protected]
Issue Volume 7, Year 2015, Number 4
Dates Received 09 July 2015; published online 24 December 2015
Citation O.V. Bovgyra, R.V. Bovgyra, D.І. Popovych, А.S. Serednytski, J. Nano- Electron. Phys. 7 No 4, 04090 (2015)
DOI
PACS Number(s) 73.22. – f, 73.20.At, 61.72.Ww
Keywords Sensing properties, ZnO clusters, Density functional theory (5) .
Annotation 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.

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