Structural Features That Stabilize ZnO Clusters: An Electronic Structure Approach
Abstract
:1. Introduction
2. Computational Methods
3. Results and Discussion
3.1. Relative Crystal Shape Stabilities
Needles | OP | OP | |
---|---|---|---|
Terminal rings | Middle rings | ||
ZnO | 0.236 | - | - |
ZnO | 0.167 | - | 0.170 |
ZnO | 0.192 | 0.077 | 0.156 |
ZnO | 0.188 | 0.110 | 0.152 |
3.2. Toward Wurtzite: Puckering and Extending the Needles
Needles | ||
---|---|---|
unpuckered ZnO | –25224.683 | 0 |
puckered ZnO | –25224.178 | 0.505 |
unpuckered [ZnO] | –25224.732 | 0 |
puckered [ZnO] | –25224.727 | 0.004 |
Needles | Band Gap (eV) |
---|---|
unpuckered ZnO | 1.70 |
puckered ZnO | 1.67 |
unpuckered [ZnO] | 1.60 |
puckered [ZnO] | 1.84 |
4. Conclusions
Acknowledgements
References
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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. https://doi.org/10.3390/computation1010016
Szakacs CE, Merschrod S. EF, Poduska KM. Structural Features That Stabilize ZnO Clusters: An Electronic Structure Approach. Computation. 2013; 1(1):16-26. https://doi.org/10.3390/computation1010016
Chicago/Turabian StyleSzakacs, Csaba E., Erika F. Merschrod S., and Kristin M. Poduska. 2013. "Structural Features That Stabilize ZnO Clusters: An Electronic Structure Approach" Computation 1, no. 1: 16-26. https://doi.org/10.3390/computation1010016