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      https://www.ias.ac.in/article/fulltext/pram/054/06/0879-0888

    • Keywords

       

      Morphology of crystals; Hartman-Perdok theory; cohesive energy of crystals; ZTS crystals

    • Abstract

       

      The growth morphology of crystals of zinc tris(thiourea) sulphate (ZTS) is investigated experimentally, and computed using the Hartman-Perdok approach. Attachment energies of the observed habit faces are calculated for determining their relative morphological importance. A computer code is developed for carrying out these calculations. A special procedure is adopted for computing the cohesive energy of a slice of the structure parallel to any rational crystallographic plane. For estimating the cohesive energies, formal charges on the experimentally determined atomic positions in the molecules of ZTS are calculated by ab initio molecular-orbital computations, with wave functions obtained by the Hartree-Fock procedure. Fairly good agreement with the observed crystal morphology is obtained for a model of growth mechanism in which ZTS is assumed to exist in solution sa szinc tris(thiourea) ions and sulphate ions.

    • Author Affiliations

       

      Sunil Verma1 MK Singh1 VK Wadhawan1 CH Suresh1 2

      1. Laser Materials Division, Centre for Advanced Technology, Indore - 452 013, India
      2. Department of Chemistry, University of Pune, Pune - 411 007, India
    • Dates

       
  • Pramana – Journal of Physics | News

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