Structural and electronic characteristic dataset of the water on basal surface the cis- and trans-vacant variety of a montmorillonite

Published: 24 July 2023| Version 1 | DOI: 10.17632/4d5yr7549k.1
Anton Kasprzhitskii,


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.


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.


Rostov State University for Railway Transportation


Materials Physics


Russian Science Foundation


Russian Science Foundation


Ministry of Science and Higher Education of the Russian Federation