Modeling the polychromism of oxide minerals: The case of alexandrite and cordierite - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Computational Chemistry Année : 2024

Modeling the polychromism of oxide minerals: The case of alexandrite and cordierite

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 2+ ‐Fe 3+ intervalence charge transfer transition. However, the pleochroism of alexandrite is not as well reproduced, suggesting that TD‐DFT has some difficulties to reproduce the anisotropy of the transition dipole moment, an aspect that is not deeply documented in the literature.
Fichier principal
Vignette du fichier
J Comput Chem - 2023 - Rullan - Modeling the polychromism of oxide minerals The case of alexandrite and cordierite.pdf (3.58 Mo) Télécharger le fichier
Origine : Publication financée par une institution

Dates et versions

hal-04500816 , version 1 (12-03-2024)

Identifiants

Citer

Raphaël Rullan, Pauline Colinet, Quentin Desdion, Stephan N Steinmann, Tangui Le Bahers. Modeling the polychromism of oxide minerals: The case of alexandrite and cordierite. Journal of Computational Chemistry, inPress, ⟨10.1002/jcc.27288⟩. ⟨hal-04500816⟩
12 Consultations
3 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More