Surface Structures and Crystal Morphology of ZnS:  Computational Study

Abstract

Both cubic and hexagonal phases of ZnS are modeled using interatomic potential based simulations and density functional theory. A new set of potential parameters is derived, showing improved behavior compared with the previous ones. Results obtained with this new potential model show very good agreement with those obtained with density functional theory calculations and with experimental results when available. To calculate crystal morphologies for both phases, we perform an extensive study of the surface energies. In the cubic phase we take into account all the nonpolar surfaces with Miller indexes 0, 1, 2, 3, and 4, and all the polar surfaces with indexes 0, 1, and 2. The nonpolar (110) surface is the most stable surface in this phase and entirely dominates the crystal morphology, which is a dodecahedron showing only the (110) surface and its equivalents. In the hexagonal phase we find that it is necessary to take into account polar surfaces to obtain the crystal morphology, which has a highly anisotropic, cylindrical-like shape, with nonpolar surfaces on the sides and polar surfaces closing the cylinder.

Theoretical Analysis of Elastic, Mechanical and Phonon Properties of Wurtzite Zinc Sulfide under Pressure

“…Further, in our work, we applied the original form of a mixed-type interatomic potential of Hamad et al [20] for short-range interactions, which incorporates the Buckingham and Lennard-Jones 9-6 potentials form as in Equation (2):…”

“…We also considered the semi-covalent nature of ZnS by using a three-body potential for S-Zn-S angel as in its original form [20] and expressed by Equation (3):…”

Nucleation, Growth, and Aggregation of Mineral Phases: Mechanisms and Kinetic Controls

“…This difference was interpreted as a small contribution of polydispersity. The observed change in shape also makes sense when compared with DFT calculations (Hamad et al, 2002) and with the expected shape of the end CdS crystals (wurtzite, from standard XRD). Initially a spherical, poorly crystalline phase nucleates and grows and after ∼ 40 min the growth into standard wurtzite structure (cylindrical shape) occurs.…”

Analysis and simulation of the structure of nanoparticles that undergo a surface-driven structural transformation

“…Hence, classical molecular dynamics simulations (MD) are an effective compromise between speed and accuracy, and have been used to predict surface reconstruction, surface energy, and polymorph stability in both bulk and nanoscale solids [22,23,24,25].…”

“…These were chosen because they were able to successfully describe bulk ZnS properties, including the structure of terminated bulk ZnS [23,24]. We extracted model-independent physical parameters from the EXAFS data and directly compared them to the MD nanoparticle structure simulations.…”