Interaction of octahedral Mg(II) and tetrahedral Al(III) substitutions in aluminium-rich dioctahedral smectites

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• 作者：Lasse P. Lavikainen ; Janne T. Hirvi ; Seppo Kasa…
• 关键词：Phyllosilicate ; Smectite ; Montmorillonite ; Beidellite ; Structure ; Substitution
• 刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
• 出版年：2016
• 出版时间：April 2016
• 年：2016
• 卷：135
• 期：4
• 全文大小：2,105 KB
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• 作者单位：Lasse P. Lavikainen (1)
  Janne T. Hirvi (1)
  Seppo Kasa (2)
  Tapani A. Pakkanen (1)
  
  1. Department of Chemistry, University of Eastern Finland, P.O. Box 111, 80101, Joensuu, Finland
  2. Posiva Oy, 27160, Olkiluoto, Eurajoki, Finland
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Theoretical and Computational Chemistry
  Inorganic Chemistry
  Organic Chemistry
  Physical Chemistry
  
• 出版者：Springer Berlin / Heidelberg
• ISSN：1432-2234

文摘

Smectites are clay minerals of interest due to their natural availability, extraordinary surface properties, and high swelling capacity in the presence of water. The behaviour of smectites and other layered phyllosilicates is largely affected by the appearance of isomorphous substitutions with a lower nuclear charge in their layer structures. These substitutions are the origin of negative net layer charge, and their distribution in the mineral layer impacts on the electrostatic properties of the mineral surfaces. The present density functional theory study shows that octahedral Mg(II) and tetrahedral Al(III) substitutions in aluminium-rich dioctahedral smectites tend to avoid each other and disperse in the layer structure. This behaviour is explained and demonstrated to originate from geometry deformations around the substitutions which are larger than the unsubstituted species.