Structural Features That Stabilize ZnO Clusters: An Electronic Structure Approach

Poduska, Kristin M. and Szakacs, Csaba E. and Merschrod S., Erika F. (2013) Structural Features That Stabilize ZnO Clusters: An Electronic Structure Approach. Computation, 1 (1). pp. 16-26. ISSN 2079-3197

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Abstract

We show that a simple approach to building small computationally inexpensive clusters offers insights on specific structural motifs that stabilize the electronic structure of ZnO. All-electron calculations on ZniOi needle (i = 6, 9, 12, 15, and 18) and plate (i = 9 and 18) clusters within the density functional theory (DFT) formalism show a higher stability for ZnO needles that increases with length. Puckering of the rings to achieve a more wurtzite-like structure destabilizes the needles, although this destabilization is reduced by going to infinite needles (calculated using periodic boundary conditions). Calculations of density of states (DOS) curves and band gaps for finite clusters and infinite needles highlight opportunities for band-gap tuning through kinetic control of nanocrystal growth.

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