Structural Features That Stabilize ZnO Clusters: An Electronic Structure Approach

Computation

Csaba E. Szakacs¹  Erika F. Merschrod S.¹ 

[1] Department of Chemistry, Memorial University, St. John’s NL A1B3X7, Canada; E-Mail:

关键词: ZnO;    electronic structure;    band structure;    DFT calculations;    ZnO clusters;   

DOI  :  10.3390/computation1010016

来源: mdpi

【 摘 要 】

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 Zn 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.

【 授权许可】

CC BY   
© 2013 by the authors; licensee MDPI, Basel, Switzerland.