https://doi.org/10.1140/epjd/e2007-00087-7
Rings, towers, cages of ZnO
1
Department of Physics, 1020 West Main Street, Richmond, Virginia, 23284-2000, USA
2
Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México A.P. 70-360, 04510 Mexico, Mexico
Corresponding author: a mbeltran@servidor.unam.mx
Received:
24
July
2006
Revised:
10
October
2006
Published online:
24
May
2007
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
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2007
