Effect of Alkali Metal Atoms Doping on Structural and Nonlinear Optical Properties of the Gold-Germanium Bimetallic Clusters
Abstract
:1. Introduction
2. Computational Details
3. Results and Discussion
3.1. Geometric Structures
3.2. Chemical Stability and Electronic Structures
3.3. Density of States
3.4. Chemical Bonding Analysis
3.5. Spherical Aromaticity
3.6. Linear and Nonlinear Optical Properties
4. Conclusions
Supplementary Materials
Acknowledgments
Author Contributions
Conflicts of Interest
References
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Clusters | αiso | βtot | ∆E | f0 | ∆μ | Crucial Transitions * (%) |
---|---|---|---|---|---|---|
K@Ge2Au | 170 | 9602 | 6.056 | 0.358 | 0.371 | H-3 → L+2 (42%) |
K@Ge3Au | 209 | 8812 | 5.702 | 0.297 | 0.623 | H → L+12 (18%), H-5 → L+2 (12%) |
Na@Ge7Au | 338 | 13050 | 3.798 | 0.128 | 3.245 | H-7 → L (28%), H-6 → L (17%), H-2 → L+4 (14%) |
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Li, X.; Li, S.; Ren, H.; Yang, J.; Tang, Y. Effect of Alkali Metal Atoms Doping on Structural and Nonlinear Optical Properties of the Gold-Germanium Bimetallic Clusters. Nanomaterials 2017, 7, 184. https://doi.org/10.3390/nano7070184
Li X, Li S, Ren H, Yang J, Tang Y. Effect of Alkali Metal Atoms Doping on Structural and Nonlinear Optical Properties of the Gold-Germanium Bimetallic Clusters. Nanomaterials. 2017; 7(7):184. https://doi.org/10.3390/nano7070184
Chicago/Turabian StyleLi, Xiaojun, Shuna Li, Hongjiang Ren, Juxiang Yang, and Yongqiang Tang. 2017. "Effect of Alkali Metal Atoms Doping on Structural and Nonlinear Optical Properties of the Gold-Germanium Bimetallic Clusters" Nanomaterials 7, no. 7: 184. https://doi.org/10.3390/nano7070184