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Structural Features That Stabilize ZnO Clusters: An Electronic Structure Approach


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1

Department of Chemistry, Memorial University, St. Johns NL A1B3X7, Canada

2

Department of Physics and Physical Oceanography, Memorial University, St. Johns 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.



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. View Full-Text

Keywords: ZnO; electronic structure; band structure; DFT calculations; ZnO clusters ZnO; electronic structure; band structure; DFT calculations; ZnO clusters





Autor: Csaba E. Szakacs 1,†, Erika F. Merschrod S. 1,* and Kristin M. Poduska 1,2,*

Fuente: http://mdpi.com/



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