Structural Features That Stabilize ZnO Clusters: An Electronic Structure Approach

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 densit...

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Bibliographic Details
Published in:Computation 2013-06, Vol.1 (1), p.16-26
Main Authors: Szakacs, Csaba, Merschrod S., Erika, Poduska, Kristin
Format: Article
Language:English
Subjects:
band structure
DFT calculations
electronic structure
ZnO
ZnO clusters
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Summary: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.
ISSN:2079-3197
2079-3197
DOI:10.3390/computation1010016