In this paper, we develop a Kinetic Monte Carlo (KMC) based model to simulate the atomisticgrowth behavior of metallic nanoparticle in the solution of its ions and understand the growth pattern. KMC isused as it can model the growth of nanoparticle to the timescale comparable with that actual experiments.Energy minimas where metal atom can adsorb or surface diffuse have been found using Shrake–Rupleyalgorithm and conjugate gradient energy minimization algorithm. The rate of adsorption, desorption, andsurface diffusion was artificially accelerated, and decelerated to observe different shapes. We demonstrate themodel by a case study on growth of gold nanoparticles and find that shapes like the truncated octahedron,cuboctahedron, truncated cube, cube, rhombic dodecahedron, and sphere are seen to form by the modelduring the growth of NP. This KMC model provides a simplistic understanding of the mechanism andprogression of shapes that may be seen during the growth of nanoparticle; these in turn may provide clues tosynthesize NP of specific shapes.
Volume 133, 2021
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