Issue Eur. Phys. J. D Volume 43, Number 1-3, July I 2007 ISSPIC'13 -- 13th International Symposium on Small Particles and Inorganic Cluster Page(s) 221 - 224 DOI 10.1140/epjd/e2007-00087-7 Published online 24 May 2007

Eur. Phys. J. D 43, 221-224 (2007)
DOI: 10.1140/epjd/e2007-00087-7

Rings, towers, cages of ZnO

A.C. Reber¹, S.N. Khanna¹, J.S. Hunjan² and M.R. Beltran<sup>2

1</sup>  Physics Department, Virginia Commonwealth University, Richmond, Va. 23284-2000, USA
²  Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México A.P. 70-360, C.P. 04510, México

mbeltran@servidor.unam.mx

(Received 24 July 2006 / Received in final form 10 October 2006 / Published online 24 May 2007 )

Abstract
Theoretical electronic structure studies on (ZnO)_n (n= 2-18, 21) have been carried out to show that the transition from an elementary ZnO molecule to the bulk wurtzite ZnO proceeds via hollow rings, towers, and cages. Our first principles electronic structure calculations carried out within a gradient corrected density functional framework show that small Zn_nO_n (n=2-7) clusters form single, highly stable rings. Zn₃O₃ and the symmetric cage Zn₁₂O₁₂ are shown to be particularly stable clusters. Among larger clusters, the most stable are oblong cages, Zn₁₅O₁₅, Zn₁₈O₁₈, and Zn₂₁O₂₁, which are reminiscent of nanotubes.

PACS
31.15.Ar - Ab initio calculations.
31.15.Ew - Density-functional theory.
36.40.Qv - Stability and fragmentation of clusters.
36.40.Cg - Electronic and magnetic properties of clusters.

© EDP Sciences, Società Italiana di Fisica, Springer-Verlag 2007

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