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Surface Structural Properties of Crystalline s-Triazine: A Computational Investigation |
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| Authors: | Ashley R George Patricia A Schofield Kenneth D M Harris |
| Institution: | 1. Department of Chemistry , University College London , 20 Gordon Street, London, WC1H 0AJ, U.K.;2. Davy Faraday Research Laboratory, The Royal Institution , 21 Albemarle Street, London, W1X 4BS, U.K.;3. Department of Chemistry , University of St. Andrews , St. Andrews, Fife, KY16 9ST, U.K.;4. Department of Chemistry , University College London , 20 Gordon Street, London, WC1H 0AJ, U.K. |
| Abstract: | Abstract This paper considers the surface structural properties and crystal morphology of crystalline s-triazine. A key feature of the computational approach adopted is the consideration of surface structural relaxation of the uppermost section of the crystal and the use of non-rigid molecules. Crystal morphologies calculated on the basis of surface energies and attachment energies are considered. |
| Keywords: | Surface structure s-triazine crystal morphology |