Ab Initio Simulation of the IR Spectrum of Hydrated Kaolinite

The hydration of the basal surfaces of kaolinite is studied by theoretical methods. The cluster method was used to simulate the positions of atoms. The positions of the atoms of the basal surfaces of dry and hydrated minerals are optimized by minimizing the total energy in the Hartree–Fock approxima...

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Bibliographic Details
Published in:Crystals
Main Authors: Victor Yavna, Tatiana Nazdracheva, Andrey Morozov, Yakov Ermolov, Andrei Kochur
Format: Article
Language:English
Published: MDPI AG 2021-09-01
Subjects:
kaolinite
hydration
basal surfaces
cluster method
electronic and spatial structures
Hartree–Fock method
Online Access:https://www.mdpi.com/2073-4352/11/9/1146

Internet

https://www.mdpi.com/2073-4352/11/9/1146

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