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Ab initio investigation of nonlinear optical, electronic, and thermodynamic properties of BEDT-TTF molecule: doping with boron
In this study, the RHF, B3LYP and wB97XD methods with cc-pVDZ basis set have been used to investigate the influence of carbon atoms substitution with boron atoms on the non-linear optical, electronic, optoelectronic and thermodynamic properties of BEDT-TTF ([Formula: see text]). The results show tha...
Gespeichert in:
| Veröffentlicht in: | Heliyon |
|---|---|
| Hauptverfasser: | , , , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
Elsevier
2021
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8282942/ https://ncbi.nlm.nih.gov/pubmed/34296006 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.heliyon.2021.e07461 |
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