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Modeling the ab initio structure of layered aluminosilicates.


Modeling the ab initio structure of layered aluminosilicates.

A.S. Kasprzhitsky, G.I. Lazorenko, V.A. Yavna

Incoming article date: 25.09.2013

This work deals with the study of atomic and electronic structure of kaolinite samples (Glukhovtsy deposit) and montmorillonite (Millerovsky deposit) by density functional theory. The applicability of existing exchange-correlation potential in the local density approximation (LDA) and the generalized gradient approximation (GGA) is analised for an adequate description of the physical properties of layered aluminosilicate. An experimental and theoretical study of the IR spectra of minerals, as well as the identification of the most intense absorption bands, performed in the approximation of DFT using the exchange-correlation potential PW91. The analysis of the band structure of these minerals, which showed that these compounds are direct-gap insulators.

Keywords: DFT, clay, clay minerals, phyllosilicates, atomic and electronic structure, crystalline systems, IR spectrum band strukutra, the electron density