Study of the electronic and structural properties of ZnO clusters
2010 (English)In: International Journal of Modern Physics B, ISSN 0217-9792, Vol. 24, no 17, 3297-3309 p.Article in journal (Refereed) Published
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.
Clusters, ZnO clusters
IdentifiersURN: urn:nbn:se:uu:diva-135396DOI: 10.1142/S0217979210052209ISI: 000281101500002OAI: oai:DiVA.org:uu-135396DiVA: diva2:374973