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Study of the electronic and structural properties of ZnO clusters
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
2010 (English)In: International Journal of Modern Physics B, ISSN 0217-9792, Vol. 24, no 17, 3297-3309 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2010. Vol. 24, no 17, 3297-3309 p.
Keyword [en]
Clusters, ZnO clusters
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-135396DOI: 10.1142/S0217979210052209ISI: 000281101500002OAI: oai:DiVA.org:uu-135396DiVA: diva2:374973
Available from: 2010-12-07 Created: 2010-12-06 Last updated: 2017-12-11Bibliographically approved

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Sanyal, Biplab

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