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Dataset on the crystal structure and electronic properties of kaolinite edge surfaces. / Kasprzhitskii, Anton; Kruglikov, Alexander; Ermolov, Yakov et al.

In: Data in Brief, Vol. 54, 110489, 06.2024.

Research output: Contribution to journal › Article › peer-review

Harvard

Kasprzhitskii, A, Kruglikov, A, Ermolov, Y & Dolgova, A 2024, 'Dataset on the crystal structure and electronic properties of kaolinite edge surfaces', Data in Brief, vol. 54, 110489. https://doi.org/10.1016/j.dib.2024.110489

APA

Kasprzhitskii, A., Kruglikov, A., Ermolov, Y., & Dolgova, A. (2024). Dataset on the crystal structure and electronic properties of kaolinite edge surfaces. Data in Brief, 54, [110489]. https://doi.org/10.1016/j.dib.2024.110489

Vancouver

Kasprzhitskii A, Kruglikov A, Ermolov Y, Dolgova A. Dataset on the crystal structure and electronic properties of kaolinite edge surfaces. Data in Brief. 2024 Jun;54:110489. doi: 10.1016/j.dib.2024.110489

Author

Kasprzhitskii, Anton ; Kruglikov, Alexander ; Ermolov, Yakov et al. / Dataset on the crystal structure and electronic properties of kaolinite edge surfaces. In: Data in Brief. 2024 ; Vol. 54.

BibTeX

@article{aaabc1a10488401e87bacee879c630dd,
title = "Dataset on the crystal structure and electronic properties of kaolinite edge surfaces",
abstract = "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.",
keywords = "Bond breaking, DFT, DOS, Edge surface, Kaolinite, OH-group, Work function",
author = "Anton Kasprzhitskii and Alexander Kruglikov and Yakov Ermolov and Anna Dolgova",
note = "This work was supported by the Russian Science Foundation [grant numbers 19-79-10266 , 2022],https://rscf.ru/en/project/19-79-10266/",
year = "2024",
month = jun,
doi = "10.1016/j.dib.2024.110489",
language = "русский",
volume = "54",
journal = "Data in Brief",
issn = "2352-3409",
publisher = "Elsevier",

}

RIS

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