Exohedral Adsorption of N-(4-Methoxybenzylidene) Isonicotinohydrazone Molecule onto X12N12 Nanocages (where X=B and Al) and the Effect on Its NLO Properties by DFT and TD-DFT

This study reports the nonlinear optical (NLO) properties of the exohedral adsorption of N-(4-methoxybenzylidene) isonicotinohydrazone (INH) onto B12N12 and Al12N12 nanocages. All ground state computations were performed using the density functional theory (DFT) method at the B3LYP-D3/6-311G(d,p) le...

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Principais autores:	Charly Tedjeuguim Tsapi, Stanley Numbonui Tasheh, Nyiang Kennet Nkungli, Aymard Didier Tamafo Fouegue, Caryne Isabelle Lekeufack Alongamo, Julius Numbonui Ghogomu
Formato:	Artigo
Idioma:	Inglês
Publicado em:	Wiley 2023-01-01
coleção:	Journal of Chemistry
Acesso em linha:	http://dx.doi.org/10.1155/2023/5287422
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