Theoretical Chemistry Accounts

, 134:112 | Cite as

Stability of dioctahedral 2:1 phyllosilicate edge structures based on pyrophyllite models

  • Lasse P. Lavikainen
  • Janne T. Hirvi
  • Seppo Kasa
  • Timothy Schatz
  • Tapani A. Pakkanen
Regular Article


Phyllosilicates and related clay minerals are of interest due to a variety of technological applications and impact on natural soils. The important properties of these layered minerals arise from their surface chemistry, and therefore understanding the characteristics of their surfaces is desirable. The common focus has been on the basal surfaces, whereas the edge surfaces are little studied. One of the underlying reasons is that the edge surfaces exhibit various possible geometries making it difficult to assume a certain structure with a confidence. The present paper is dedicated to the stability of the edge structures and introduces the largest quantum chemical study on the subject to date. Pyrophyllite was used as a model species. Edge stabilities were determined as cleavage energies, including edge termination by dissociative sorption of water with variable proton configurations. The results show similar stabilities for various edge structures parallel to the (010), (130), (110) and (100) lattice planes, but the edges cleaved by cutting the fewest bonds are suggested to be the most stable on the basis of free energy estimation. The dominant edge is predicted to appear on the (110) crystal face.


Pyrophyllite Phyllosilicate Edge Surface Cleavage Clay 



Financial support provided by Posiva Oy is gratefully acknowledged. The computations were made possible by the use of the Finnish Grid Infrastructure resources.


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Copyright information

© Springer-Verlag Berlin Heidelberg 2015

Authors and Affiliations

  • Lasse P. Lavikainen
    • 1
  • Janne T. Hirvi
    • 1
  • Seppo Kasa
    • 2
  • Timothy Schatz
    • 3
  • Tapani A. Pakkanen
    • 1
  1. 1.Department of ChemistryUniversity of Eastern FinlandJoensuuFinland
  2. 2.Posiva OyEurajokiFinland
  3. 3.B+Tech OyHelsinkiFinland

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