TY - JOUR

T1 - Structural and electronic characteristic dataset of the water on basal surface the cis- and trans-vacant variety of a montmorillonite

AU - Kasprzhitskii, Anton

AU - Kruglikov, Alexander

AU - Ermolov, Yakov

AU - Lazorenko, Georgy

N1 - Data on non-hydrated cis- and trans-vacant montmorillonite models were obtained with the support by the Russian Science Foundation [grant numbers 21-79-20005 , 2021]; data on models with adsorption layer of water molecules for cis- and trans-vacant montmorillonite obtained with the support by the Russian Science Foundation [grant numbers 19-79-10266 , 2022], https://rscf.ru/project/19-79-10266/ ; data on partial densities of electronic states of water molecules adsorbed on the basal surface were obtained with the supported by the Ministry of Science and Higher Education of Russian Federation [grant number MK-578.2022.4 ]; data on partial densities of electronic states of OH-groups atoms of cis- and trans-vacant montmorillonite is supported by the grant from the Federal Agency for Railway Transport (Roszheldor) [Agreement No. 109-03-2023-011 ]; data on partial densities of electronic states of OH-groups atoms of cis- and trans-vacant montmorillonite with the water molecules adsorbed on the basal surface is supported by the grant from the Ministry of Science and Higher Education of Russian Federation [Agreement No. 075-15-2022-1111 ]. © 2023 The Authors.

PY - 2023/12

Y1 - 2023/12

N2 - The data given in the paper 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 Grimme-D2 semi-empirical correction. The data include the optimized geometry and electronic properties of the equilibrium 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. The data are presented on the behavior of crystalline hydroxyl groups and water molecules during their adsorption. Data files of the optimized crystal structures and electronic properties can be read by the public text editors.

AB - The data given in the paper 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 Grimme-D2 semi-empirical correction. The data include the optimized geometry and electronic properties of the equilibrium 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. The data are presented on the behavior of crystalline hydroxyl groups and water molecules during their adsorption. Data files of the optimized crystal structures and electronic properties can be read by the public text editors.

UR - https://www.scopus.com/record/display.uri?eid=2-s2.0-85174217802&origin=inward&txGid=fc0b582cd3ab6281fff11531c9e0e3b1

U2 - 10.1016/j.dib.2023.109668

DO - 10.1016/j.dib.2023.109668

M3 - Article

C2 - 37876746

VL - 51

JO - Data in Brief

JF - Data in Brief

SN - 2352-3409

M1 - 109668

ER -