Structural and electronic characteristic dataset of the water on basal surface the cis- and trans-vacant variety of a montmorillonite
Description
The data given in the paper refer to the research study “Structure of bound water layer on montmorillonite surface: the role of trans- and cis-vacant sites”. They were obtained using CASTEP based on the density functional theory (DFT) applying a basis set of plane waves and PBE exchange-correlation functional. Van der Waals interactions were considered by the semi-empirical Grimm correction D2. The data include the optimized geometry and electronic properties of the balanced state of the non-hydrated cis- and trans-vacant variety of a Na-montmorillonite (MMT) and its state after the adsorption of water molecules. The data on hydration shells formed by the Na+ cation on the basal surface of MMT are also presented. Data files of the optimized crystal structures and electronic properties can be read by the public text editors.
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Steps to reproduce
The data contains structural and electronic characteristics of cis- and trans-vacant montmorillonite with a single isomorphic substitution Mg2+ → Al3+ in the octahedral position. It can be used to build scale models for solving tasks related to the interface phenomena.
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Funding
Russian Science Foundation
21-79-20005
Russian Science Foundation
19-79-10266
The Ministry of Education and Science of the Russian Federation
MK-578.2022.4