TY - JOUR
AU - Fang, Zhi-Jie
AB - 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  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.
TI - First-principles study of atomic and electronic structures of kaolinite in soft rock
JO - Chinese Physics B
DO - 10.1088/1674-1056/21/3/039101
DA - 2012-03-01
UR - https://www.deepdyve.com/lp/iop-publishing/first-principles-study-of-atomic-and-electronic-structures-of-G9xuzzCWfR
SP - 039101
VL - 21
IS - 3
DP - DeepDyve
ER -