Structural Features That Stabilize ZnO Clusters: An Electronic Structure Approach

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
Main Authors: Csaba E. Szakacs, Erika F. Merschrod S., Kristin M. Poduska
Format: Article
Language:English
Published: MDPI AG 2013-05-01
Series:Computation
Subjects:
ZnO
electronic structure
band structure
DFT calculations
ZnO clusters
Online Access:http://www.mdpi.com/2079-3197/1/1/16

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