The Density Functional Theory Study of Structural and Electronical Properties of ZnO Clusters

Authors O.V. Bovgyra1 , R.V. Bovgyra2 , M.V. Kovalenko1 , D.І. Popovych2,3 , А.S. Serednytski2 ,

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

Issue Volume 5, Year 2013, Number 1
Dates Received 27 December 2012; published online 28 March 2013
Citation O.V. Bovgyra, R.V. Bovgyra, M.V. Kovalenko, et al., J. Nano- Electron. Phys. 5 No 1, 01027 (2013)
PACS Number(s) 73.22. – f, 73.20.At, 61.72.Ww
Keywords Structure (105) , Electronic properties (3) , ZnO clusters, Density functional theory (5) .
Annotation Density functional theory studies of structural and electronic properties of small clusters were performed. For each cluster an optimization of structure and the basic properties of the band structure were conducted. It was determined that with increasing (n) energetically more efficient in the small clusters is stabilization from the ring to fulleren-like structures containing tetragonal and hexagonal faces and all atoms have coordination number equal three. Among the clusters (ZnO)12 with doped atoms most stable are clusters where Zn was replaced by Mn, Cu and Co atoms. Band gap in the electronic spectrum of doped clusters decreases due to p-d hybridization orbitals of the impurity atom with the orbitals of the oxygen atom.

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