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STUDY OF THE ELECTRONIC AND STRUCTURAL PROPERTIES OF ZnO CLUSTERS

Division of Materials Theory, Department of Physics and Materials Science, Uppsala University, Box 530, 75121 Uppsala, Sweden

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ABHIJIT MOOKERJEE

Division of Materials Theory, Department of Physics and Materials Science, Uppsala University, Box 530, 75121 Uppsala, Sweden

Permanent address: Unit for Nanoscience and Technology, S. N. Bose National Center for Basic Sciences, JD Block, Sector III, Salt Lake City, Kolkata 700 098, India.

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https://doi.org/10.1142/S0217979210052209Cited by:2 (Source: Crossref)

Abstract

We present a systematic first-principle study of the structures, energetics and electronic structure of (ZnO)_n clusters in the size range 1 ≤ n≤ 12. We show that the planar ring structures are stable for n < 8, while spheroidal structures made out of rings of (ZnO)₃ and (ZnO)₂ are stable for n ≥ 8. We examine the binding energies and HOMO–LUMO gaps of the clusters and try to understand our results from simple physical ideas.

Keywords:

PACS: 61.46.+w, 36.40.Cg, 75.50.Pp

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