| GEOPHYSICS, ASTRONOMY, AND ASTROPHYSICS |
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First-principles study of atomic and electronic structures of kaolinite in soft rock |
| He Man-Chao(何满潮)†, Zhao Jian(赵健), and Fang Zhi-Jie(方志杰) |
| State Key Laboratory for Geomechanics and Deep Underground Engineering, China University of Mining and Technology, Beijing 100083, China |
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Abstract Kaolinite is a kind of clay mineral which often causes large deformations in soft-rock tunnel engineering and thus causes safety issues. To deal with these engineering safety issues, the physical/chemical properties of the kaolinite should be studied from basic viewpoints. By using the density-functional theory, in this paper, the atomic and the electronic structures of the kaolinite are studied within the local-density approximation (LDA). It is found that the kaolinite has a large indirect band gap with the conduction band minimum (CBM) and the valence band maximum (VBM) being at the $\varGamma$ and the B points, respectively. The chemical bonding between the cation and the oxygen anion in kaolinite is mainly ionic, accompanied by a minor covalent component. It is pointed that the VBM and the CBM of kaolinite consist of oxygen 2p and cation s states, respectively. The bond lengths between different cations and anions, as well as of the different OH groups, are also compared.
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Received: 12 October 2011
Revised: 03 November 2011
Accepted manuscript online:
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PACS:
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91.60.Ed
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(Crystal structure and defects, microstructure)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant No. 40972196). |
Corresponding Authors:
He Man-Chao,hemanchao@263.net
E-mail: hemanchao@263.net
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Cite this article:
He Man-Chao(何满潮), Zhao Jian(赵健), and Fang Zhi-Jie(方志杰) First-principles study of atomic and electronic structures of kaolinite in soft rock 2012 Chin. Phys. B 21 039101
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