From wave function to crystal morphology: application to urea and alpha-glycine

E.S. Boek, D. Feil, W.J. Briels, P. Bennema

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In this paper the relation between the molecular electron density distribution and the crystal growth morphology is investigated. Accurate charge densities derived from ab initio quantum chemical calculations were partitioned into multipole moments, to calculate the electrostatic contribution to the intermolecular interaction energy. For urea and alpha-glycine the F-faces or connected nets were determined according to the Hartman-Perdok PBC theory. From attachment energy and critical Ising temperature calculations, theoretical growth forms were constructed using different atom-atom potential models. These were compared to the Donnay-Harker model, equilibrium form and experimental growth forms. In the case of alpha-glycine, the theoretical growth forms are in good agreement with crystals grown from aqueous solution. Crystals obtained by sublimation seem to show some faces which are not F-faces sensu stricto.
Original languageEnglish
Pages (from-to)389-410
Number of pages22
JournalJournal of crystal growth
Issue number3
Publication statusPublished - 1991


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