Cargando…

In Search of the Reason for the Breathing Effect of MIL53 Metal-Organic Framework: An ab Initio Multiconfigurational Study

Multiconfigurational methods are applied to study electronic properties and structural changes in the highly flexible metal-organic framework MIL53(Cr). Via calculated bending potentials of angles, that change the most during phase transition, it is verified that the high flexibility of this materia...

Descripción completa

Detalles Bibliográficos
Autores principales: Weser, Oskar, Veryazov, Valera
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2017
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5723392/
https://www.ncbi.nlm.nih.gov/pubmed/29259969
http://dx.doi.org/10.3389/fchem.2017.00111