Modeling the polychromism of oxide minerals: The case of alexandrite and cordierite.
TD‐DFT
alexandrite
cordierite
iolite
polychromism
Journal
Journal of computational chemistry
ISSN: 1096-987X
Titre abrégé: J Comput Chem
Pays: United States
ID NLM: 9878362
Informations de publication
Date de publication:
05 May 2024
05 May 2024
Historique:
revised:
30
11
2023
received:
26
10
2023
accepted:
01
12
2023
medline:
26
12
2023
pubmed:
26
12
2023
entrez:
26
12
2023
Statut:
ppublish
Résumé
In this work, we investigate the spectroscopic properties of photochromic alexandrite and cordierite by TD-DFT. The objective is to assess the TD-DFT for the simulation of pleochroism (change of color depending on the crystallographic direction of the observation) and the change of color as a function of the light source. For these simulations, we compared an embedding where dangling bonds are saturated by hydrogen atoms and an electrostatic embedding. The electrostatic embedding provided numerically more stable results and allowed a good reproduction of the pleochroism of cordierite, based on a Fe
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
834-842Subventions
Organisme : Agence Nationale de la Recherche
Informations de copyright
© 2023 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.
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