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Density functional theory study of the atomic and electronic structures of trans-vacant 1M Al-rich illite

Published online by Cambridge University Press:  01 March 2024

Wei Gao ,
Jian Zhao Open the ORCID record for Jian Zhao [Opens in a new window]  and
Man-Chao He
Wei Gao
Affiliation:
State Key Laboratory of Geomechanics and Deep Underground Engineering, China University of Mining and Technology, Beijing, China School of Mechanics and Civil Engineering, China University of Mining and Technology-Beijing, Beijing, China
Jian Zhao*
Affiliation:
State Key Laboratory of Geomechanics and Deep Underground Engineering, China University of Mining and Technology, Beijing, China School of Mechanics and Civil Engineering, China University of Mining and Technology-Beijing, Beijing, China
Man-Chao He
Affiliation:
State Key Laboratory of Geomechanics and Deep Underground Engineering, China University of Mining and Technology, Beijing, China School of Mechanics and Civil Engineering, China University of Mining and Technology-Beijing, Beijing, China
*
Corresponding author: Jian Zhao; Email: zhaojian@cumtb.edu.cn
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Abstract

Illite is a common clay mineral that is found in a wide range of geological settings. The good thermal stability and non-swelling properties of illite make it valuable in ceramic materials, paints and coatings, drilling fluids, agriculture and geological studies. To gain a deeper understanding of the physical and chemical properties of illite, in the present paper the atomic and electronic structures of a typical trans-vacant 1M Al-rich illite were constructed and calculated using density functional theory. The calculated indirect band gap of Al-rich illite was 4.99 eV. The electronic analysis revealed that the interactions in the tetrahedral sheet were more stable than those in the octahedral sheet. The substitution of Al atoms noticeably reduced the stability of the tetrahedral sheet in Al-rich illite. Other properties of Al-rich illite, including the density of states, electron population/charge, electronic charge density and bonding interaction, are also discussed and analysed in detail.

Keywords

Al-rich illiteclay mineralscrystal structuresDFT calculations
Type
Article
Information
Clay Minerals , Volume 58 , Issue 4 , December 2023 , pp. 388 - 394
Copyright
Copyright © The Author(s), 2024. Published by Cambridge University Press on behalf of The Mineralogical Society of the United Kingdom and Ireland

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