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...

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Detalles Bibliográficos
Publicado en:Heliyon
Main Authors: Olinga Mbala, G.F., Ottou Abe, M.T., Ntieche, Z., Ejuh, G.W., Ndjaka, J.M.B.
Formato: Artigo
Idioma:Inglês
Publicado: Elsevier 2021
Assuntos:
Research Article
Acceso en liña: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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