caa a22 4500 605487332 CHVBK 20210128100450.0 cr unu---uuuuu 210128e20150901xx s 000 0 eng 10.1007/s00214-015-1715-6 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1715-6 Stability of dioctahedral 2:1 phyllosilicate edge structures based on pyrophyllite models [Elektronische Daten] [Lasse Lavikainen, Janne Hirvi, Seppo Kasa, Timothy Schatz, Tapani Pakkanen] 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. Springer-Verlag Berlin Heidelberg, 2015 Pyrophyllite nationallicence Phyllosilicate nationallicence Edge nationallicence Surface nationallicence Cleavage nationallicence Clay nationallicence Lavikainen Lasse Department of Chemistry, University of Eastern Finland, P.O. Box 111, 80101, Joensuu, Finland aut Hirvi Janne Department of Chemistry, University of Eastern Finland, P.O. Box 111, 80101, Joensuu, Finland aut Kasa Seppo Posiva Oy, Olkiluoto, 27160, Eurajoki, Finland aut Schatz Timothy B+Tech Oy, Laulukuja 4, 00420, Helsinki, Finland aut Pakkanen Tapani Department of Chemistry, University of Eastern Finland, P.O. Box 111, 80101, Joensuu, Finland aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/9(2015-09-01), 1-8 1432-881X 134:9<1 2015 134 214 https://doi.org/10.1007/s00214-015-1715-6 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1715-6 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Lavikainen Lasse Department of Chemistry, University of Eastern Finland, P.O. Box 111, 80101, Joensuu, Finland aut NATIONALLICENCE 700 1- Hirvi Janne Department of Chemistry, University of Eastern Finland, P.O. Box 111, 80101, Joensuu, Finland aut NATIONALLICENCE 700 1- Kasa Seppo Posiva Oy, Olkiluoto, 27160, Eurajoki, Finland aut NATIONALLICENCE 700 1- Schatz Timothy B+Tech Oy, Laulukuja 4, 00420, Helsinki, Finland aut NATIONALLICENCE 700 1- Pakkanen Tapani Department of Chemistry, University of Eastern Finland, P.O. Box 111, 80101, Joensuu, Finland aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/9(2015-09-01), 1-8 1432-881X 134:9<1 2015 134 214