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, Résumé V H contient une interaction non-physique d'un électron avec lui-même
Il s'agit d'une dérivée fonctionnelle de l'énergie d'échange-corrélation (E XC ) qui n'est pas connue exactement, sauf pour un gaz d'électrons libres. Néanmoins, de nombreuses approximations existent et permettent de calculer ,
qui dépend des ? i , qui sont les solutions de l'équation de Kohn-Sham, dépendant donc de V H . On utilise donc un procédé itératif pour obtenir une solution ,
, Une version simplifiée de l'algorithme employé est donnée ci-dessous : 1. Définir une densité initiale
,
, Résoudre les équation de Kohn-Sham pour obtenir les ? i
, Calculer la densité électronique, n KS , à partir des ? i obtenues à l'étape 3
, Si les deux densités sont identiques, alors il s'agit de la densité de l'état fondamental et elle peut être utilisée pour calculer l'énergie totale. Si les deux densités diffèrent on revient à l'étape 2 avec la nouvelle densité, Comparer n KS (r) avec n(r)
, La taille de la base doit être choisie pour avoir le meilleur compromis en coût numérique et précision. J'ai essentiellement utilisé des bases de type DZVP (double-? valence polarized) ou TZVP (triple-? valence polarized) lorsque la précision l'exigeait. Le choix de la fonctionnelle d'échange-corrélation (E XC ) est également crucial. Pendant toute ma thèse, j'ai utilisé des fonctionnelles de type GGA (generalized gradient approximation) qui prennent en compte l'échange non-local et la corrélation. En particulier, j'ai utilisé les fonctionnelles PBE et sa version adaptée pour les solides (PBE-SOL), Les fonctions d'onde monoélectroniques sont représentés par une superposition de fonctions de base, rassemblées en bases de différentes tailles
, La dynamique moléculaire ab initio est un outil essentiel pour sonder les propriétés dynamiques sub-nanosecondes. J'utilise la dynamique moléculaire ab initio telle qu'implémentée dans le logiciel CP2K -un logiciel open source de simulation pour la chimie quantique et la physique du solide, La dynamique à température finie de systèmes peut être étudiée au niveau quantique en utilisant la dynamique moléculaire ab initio (ab initio molecular dynamics ou AIMD en anglais)
, ZIF-69 et ZIF-mnIm. [51] Pour ZIF-8 et ZIF-mnIm, l'amorphisation permet d'augmenter la température jusqu'à laquelle I 2 est adsorbé de 200 ? C
, Une configuration instantanée de la topologie de type modèle continu aléatoire (continuous random network ou CRN en anglais) de ZIF amorphe obtenue par modélisation de type reverse Monte-Carlo (RMC). c) Mailles unitaires étendues de ZIF-1 (à gauche), Amorphisation sous température Figure 14 : a) Les liaisons similaires Si-O-Si et Zn-Im-Zn des zéolithes et des ZIFs respectivement. b), p.4
, Figure 14) peuvent s'amorphiser sous température, tandis que ZIF-8, ZIF-9, ZIF-11, ZIF-14 and ZIF-?qtz se décomposent avant toute transition structurale. [55] Le seul point commun entre ces dernières structures est le fait que leurs ligands sont substitués alors que les précédentes sont basées sur des imidazolates non substitués. Plus précisément, ZIF-4, ZIF-1 and ZIF-3, qui ont pour formule Zn(Im) 2 (Im=C 3 N 2 H 3 ), s'amorphise atour de 300 ? C. La structure résultante est appelée a-ZIF et est structurellement similaire aux verres de silice, Comme rapporté depuis 15 ans, les zéolithes inorganiques peuvent s'amorphiser grâce à une élévation de la température, vol.188