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Computation 2013, 1(1), 16-26; doi:10.3390/computation1010016

Structural Features That Stabilize ZnO Clusters: An Electronic Structure Approach

1
Department of Chemistry, Memorial University, St. John's NL A1B3X7, Canada
2
Department of Physics and Physical Oceanography, Memorial University, St. John's NL A1B3X7, Canada
Current address: Énergie Matériaux Télécommunications, Institut National de la Recherche Scientifique (INRS), 1650 boulevard Lionel-Boulet, Varennes QC J3X1P7, Canada.
*
Authors to whom correspondence should be addressed.
Received: 8 April 2013 / Revised: 16 May 2013 / Accepted: 23 May 2013 / Published: 31 May 2013
(This article belongs to the Section Computational Chemistry)
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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.
Keywords: ZnO; electronic structure; band structure; DFT calculations; ZnO clusters ZnO; electronic structure; band structure; DFT calculations; ZnO clusters
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This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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MDPI and ACS Style

Szakacs, C.E.; Merschrod S., E.F.; Poduska, K.M. Structural Features That Stabilize ZnO Clusters: An Electronic Structure Approach. Computation 2013, 1, 16-26.

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