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Density functional theory study of pyrophyllite and M-montmorillonites (M = Li, Na, K, Mg, and Ca): Role of dispersion interactions

Voora, VK and Al-Saidi, WA and Jordan, KD (2011) Density functional theory study of pyrophyllite and M-montmorillonites (M = Li, Na, K, Mg, and Ca): Role of dispersion interactions. Journal of Physical Chemistry A, 115 (34). 9695 - 9703. ISSN 1089-5639

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Abstract

The stacking parameters, lattice constants, bond lengths, and bulk moduli of pyrophyllite and montmorillonites (MMTs), with alkali and alkali earth metal ions, are investigated using density functional theory with and without dispersion corrections. For pyrophyllite, it is found that the inclusion of the dispersion corrections significantly improves the agreement of the calculated values of the lattice parameters and bulk modulus with the experimental values. For the MMTs, the calculations predict that the interlayer spacing varies approximately linearly with the cation radius. The inclusion of dispersion corrections leads to sizable shifts of the interlayer spacings to shorter values. In Li-MMT, compaction of the interlayer distance triggers migration of the Li ion into the tetrahedral sheet and close coordination with basal oxygen atoms. Analysis of electron density distributions shows that the isomorphic octahedral Al3+/Mg2+ substitution in MMT causes an increase of electron density on the basal oxygen atoms of the tetrahedral sheets. © 2011 American Chemical Society.


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Details

Item Type: Article
Status: Published
Creators/Authors:
CreatorsEmailPitt UsernameORCID
Voora, VK
Al-Saidi, WA
Jordan, KDjordan@pitt.eduJORDAN
Centers: Other Centers, Institutes, Offices, or Units > Center for Molecular and Materials Simulations
Date: 1 September 2011
Date Type: Publication
Journal or Publication Title: Journal of Physical Chemistry A
Volume: 115
Number: 34
Page Range: 9695 - 9703
DOI or Unique Handle: 10.1021/jp201277f
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 1089-5639
PubMed ID: 21520925
Date Deposited: 12 Nov 2012 14:54
Last Modified: 31 Jul 2020 14:55
URI: http://d-scholarship.pitt.edu/id/eprint/16170

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