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

• Kaolinite
• Edge surface
• OH-group
• DFT
• DOS
• Work function