Alkaline earth metals (Be, Mg, Ca) doped hexamine complexant with enhanced electronic and nonlinear optical properties.
Alkaline earth metals
Density functional theory
Nonlinear optical
Journal
Journal of molecular modeling
ISSN: 0948-5023
Titre abrégé: J Mol Model
Pays: Germany
ID NLM: 9806569
Informations de publication
Date de publication:
07 Nov 2022
07 Nov 2022
Historique:
received:
29
04
2022
accepted:
23
10
2022
entrez:
6
11
2022
pubmed:
7
11
2022
medline:
7
11
2022
Statut:
epublish
Résumé
Organic complexant hexamine (hexamethylenetetramine, HMTA) is doped with alkaline earth (AE) metals, and new complexes are designed systematically to explore their nonlinear optical (NLO) properties by carrying out DFT calculations. Optimization of afresh designed geometries has shown their sufficient thermodynamic stability. Moreover, the energy band gap of pure HMTA is 10.62 eV which is reduced up to 2.63 eV for our doped complexes. This shows that alkaline earth metals are effective in enhancing the electronic properties of a system. Time-dependent DFT calculations are achieved, and results show that higher absorption maxima (λ
Identifiants
pubmed: 36336761
doi: 10.1007/s00894-022-05362-x
pii: 10.1007/s00894-022-05362-x
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
378Informations de copyright
© 2022. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.
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