2006/02/16 by M. K. Singh, Singh, M. K. · 1 citation
Chemistry · Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Crystallization and Solubility Studies #Crystallography and molecular interactions #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci #nanoparticles nucleation surface interactions
paper · pdf · doi:10.48550/arxiv.cond-mat/0602385
openalex publication_date 2006/02/16 · arxiv created 2006/02/17 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
The growth morphology and the effects of surface reconstruction/relaxation of the habit faces on the crystal morphology of urea crystal are investigated from first principle using the Hartman-Perdok approach. A procedure has been developed to find out surface termination when a slab of d(hkl) thickness is created having hkl orientation. Slice energy of different habit faces have been computed and the attachment energy was calculated. The crystal growth morphology of the urea crystal has been drawn on the basis of computed attachment energies of different habit faces. The calculated crystal growth morphology depends on the functional employed for computing the attachment energies. The relaxed morphology obtained on the basis of attachment energy using Hartree-Fock method and B3PW density functional theory give a fairly good agreement with the as grown morphology from vapour phase while morphology computed using B3LYP functional underestimated 111facet and predicted the appearances of 101 face. Polar solvent effects on the growth morphology were discussed particularly in the context of different atomic environments of 111 and -1-1-1 faces.