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The European Physical Journal D

, Volume 43, Issue 1–3, pp 221–224 | Cite as

Rings, towers, cages of ZnO

  • A. C. Reber
  • S. N. Khanna
  • J. S. Hunjan
  • M. R. BeltranEmail author
Electronic Structure and Quantum Effects in Low Dimensional Systems

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 ZnnOn (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 

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Copyright information

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

Authors and Affiliations

  • A. C. Reber
    • 1
  • S. N. Khanna
    • 1
  • J. S. Hunjan
    • 2
  • M. R. Beltran
    • 2
    Email author
  1. 1.Department of PhysicsRichmondUSA
  2. 2.Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México A.P. 70-360MexicoMexico

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