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Theoretical Study of Structural, Electronic and Vibrational Properties of ZnmSen Small Nanoclusters

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Abstract:

We have performed ab-initio study of the structural, stability and electronic properties of 41 zinc selenide small nanoclusters Zn m Se n (m + n = p = 2 to 5). Five of them are seen to be unstable as its vibrational frequencies are found to be imaginary. A B3LYP-DFT/6-311G(3df) method is employed to optimize the geometries. The binding energies (BE), HOMO-LUMO gaps and bond lengths have been obtained for all nanoclusters. For a fixed value of p, we designate the most stable structure the one, which has maximum final binding energy per atom. The adiabatic and vertical ionization potentials (IP) and electron affinities (EA), charge on atoms, dipole moments, vibrational frequencies, infrared intensities, relative infrared intensities and Raman scattering activities have been investigated for the most stable structures. The nanoclusters containing large number of Se atoms for each p is found to be most stable. The HOMO-LUMO gap increases with number of Se atoms, except for two atom ZnSe nanocluster. The IP and EA both fluctuate with the nanocluster size. The growth of most stable nanoclusters may be possible in the experiments.

Keywords: AB INITIO CALCULATIONS; COMPUTER MODELLING AND SIMULATION; ELECTRONIC STRUCTURE; SEMICONDUCTORS

Document Type: Research Article

DOI: https://doi.org/10.1166/asem.2011.1112

Publication date: 2011-12-01

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  • Advanced Science, Engineering and Medicine (ASEM) is a science, engineering, technical and medical journal focused on the publishing of peer-reviewed multi-disciplinary research articles dealing with all fundamental and applied research aspects in the areas of (1) Physical Sciences, (2) Engineering, (3) Biological Sciences/Health Sciences, (4) Medicine, (5) Computer and Information Sciences, (6) Mathematical Sciences, (7) Agriculture Science and Engineering, (8) Geosciences, and (9) Energy/Fuels/Environmental/Green Science and Engineering.
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