Abstract
Gold Nanoparticles (AuNPs) are significantly important in the field of biomedical applications and
are being used to diagnose and treat various important diseases such as cancer. The properties of AuNPs
strongly depend on the size, structure, and morphology. Experimental conditions or mechanism which
lead to specific morphology have not been clearly understood; therefore, it is of utmost importance to understand the influence of experimental parameters, geometrical properties on the growth of AuNPs and
mechanism which lead to different morphology of AuNP. Modeling the atomistic behavior of nanoparticles with the timescale that approach actual experiments and represents the true atomistic behavior is a
challenging task in the field of computational chemistry. In the literature survey, methods like Molecular
Dynamics (MD), phase-field method, level-set method, adaptive mesh techniques, random walks with
adaptive step sizes have been used to model the atomistic behavior of nanoparticle. This thesis uses
the Kinetic Monte Carlo (KMC) scheme along with greedy nearest neighbor approaches to make the
computation less expensive for modeling the true atomistic behavior of AuNP in the solution of gold
ions with the timescale that approaches the actual experiments. Three processes namely adsorption,
desorption, and surface diffusion have been considered. This model is further used to study the effects
of different experimental parameters that influence shape and size and also to find out geometrical trends
of different initial seed shape over time. AuNP of different morphology like the truncated octahedron,
cuboctahedron, truncated cube, cube, rhombic dodecahedron, and the sphere was synthesized by the
model at the certain specific experimental condition. This study will help scientists, nanotechnologists,
and experimentalists to understand the mechanism and conditions to synthesize specific morphology