Exfoliation Energy of Layered Materials by DFT-D: Beware of Dispersion!

ABSTRACT: 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 MoS₂) for future work. Such materials are interesting for several applications in the field of adsorption and in prebiotic chemistry. Their peculiar features are directly controlled by the exfoliation energy. In materials without cations/anions linking different layers, the interactions keeping the layers together are of weak nature, mainly dispersion London interactions and hydrogen bonds, somehow challenging to deal with compu

SUBMITTER: Cutini M 

PROVIDER: S-EPMC8009511 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature