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...
محفوظ في:
| المؤلفون الرئيسيون: | , , , , , |
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| التنسيق: | Artigo |
| اللغة: | Inglês |
| منشور في: |
Wiley
2023-01-01
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| سلاسل: | Journal of Chemistry |
| الوصول للمادة أونلاين: | http://dx.doi.org/10.1155/2023/5287422 |
| الوسوم: |
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