Ab Initio Determination of Edge Surface Structures for Dioctahedral 2:1 Phyllosilicates: Implications for Acid-Base Reactivity

@article{Bickmore2003AbID,
  title={Ab Initio Determination of Edge Surface Structures for Dioctahedral 2:1 Phyllosilicates: Implications for Acid-Base Reactivity},
  author={Barry R. Bickmore and Kevin M. Rosso and Kathryn L. Nagy and Randall T. Cygan and Christopher J. Tadanier},
  journal={Clays and Clay Minerals},
  year={2003},
  volume={51},
  pages={359-371}
}
The atomic structure of dioctahedral 2:1 phyllosilicate edge surfaces was calculated using pseudopotential planewave density functional theory. Bulk structures of pyrophyllite and ferripyrophyllite were optimized using periodic boundary conditions, after which crystal chemical methods were used to obtain initial terminations for ideal (110)- and (010)-type edge surfaces. The edge surfaces were protonated using various schemes to neutralize the surface charge, and total minimized energies were… 

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