Exfoliation Energy of Layered Materials by DFT-D: Beware of Dispersion!
Journal
Journal of chemical theory and computation
ISSN: 1549-9626
Titre abrégé: J Chem Theory Comput
Pays: United States
ID NLM: 101232704
Informations de publication
Date de publication:
11 Aug 2020
11 Aug 2020
Historique:
pubmed:
2
7
2020
medline:
2
7
2020
entrez:
2
7
2020
Statut:
ppublish
Résumé
In this work, we have computed the exfoliation energy (the energy required to separate a single layer from the bulk structure), the interlayer distance, and the thermodynamic state functions for representative layered inorganic minerals such as Brucite, Portlandite, and Kaolinite, while leaving the more classical 2D transition-metal dichalcogenides (like MoS
Identifiants
pubmed: 32609519
doi: 10.1021/acs.jctc.0c00149
pmc: PMC8009511
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
5244-5252Références
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