Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
Dataset on the crystal structure and electronic properties of kaolinite edge surfaces. / Kasprzhitskii, Anton; Kruglikov, Alexander; Ermolov, Yakov и др.
в: Data in Brief, Том 54, 110489, 06.2024.Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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TY - JOUR
T1 - Dataset on the crystal structure and electronic properties of kaolinite edge surfaces
AU - Kasprzhitskii, Anton
AU - Kruglikov, Alexander
AU - Ermolov, Yakov
AU - Dolgova, Anna
N1 - This work was supported by the Russian Science Foundation [grant numbers 19-79-10266 , 2022],https://rscf.ru/en/project/19-79-10266/
PY - 2024/6
Y1 - 2024/6
N2 - The data presented in this paper characterize stable kaolinite edge surfaces. Their equilibrium structure is obtained by DFT methods using the first-principles package CASTEP. The calculations are performed using a basis set of plane waves in the PBE exchange-correlation potential. The dispersion forces are taken into account using the semi-empirical Grimme-D2 correction. For selected kaolinite surfaces: (001),(001¯),(010),(110) the paper presents their optimized crystal structure, values of terminal hydroxyl groups charges, density of electronic states, and work function. The presented data allow characterizing the stability of the surfaces and giving their comparative evaluation. This set of surfaces can be used for a comparative study of adsorption of atoms, ions and other molecular systems.
AB - The data presented in this paper characterize stable kaolinite edge surfaces. Their equilibrium structure is obtained by DFT methods using the first-principles package CASTEP. The calculations are performed using a basis set of plane waves in the PBE exchange-correlation potential. The dispersion forces are taken into account using the semi-empirical Grimme-D2 correction. For selected kaolinite surfaces: (001),(001¯),(010),(110) the paper presents their optimized crystal structure, values of terminal hydroxyl groups charges, density of electronic states, and work function. The presented data allow characterizing the stability of the surfaces and giving their comparative evaluation. This set of surfaces can be used for a comparative study of adsorption of atoms, ions and other molecular systems.
KW - Bond breaking
KW - DFT
KW - DOS
KW - Edge surface
KW - Kaolinite
KW - OH-group
KW - Work function
UR - http://scopus.com/record/display.uri?eid=2-s2.0-85192684828&origin=inward&txGid=7174343228a09485d5a7c20390847d25
UR - https://www.mendeley.com/catalogue/051e9e51-3550-3a02-a331-686caea57043/
U2 - 10.1016/j.dib.2024.110489
DO - 10.1016/j.dib.2024.110489
M3 - статья
VL - 54
JO - Data in Brief
JF - Data in Brief
SN - 2352-3409
M1 - 110489
ER -
ID: 60875372