Computer simulation of ligand shells of colloidal cadmium selenide quantum dots

Abstract

The full-atomic molecular dynamics approach has been employed to study the structure and composition of ligand shells of colloidal cadmium selenide quantum dots produced by high-temperature colloidal synthesis in a trioctylphosphine–trioctylphosphine oxide mixture. The influence of solvents (chloroform and methanol) on the composition of the shells has been investigated. The number of ligand molecules optimal for complete covering the surface of a considered particle without its deformation has been found. The fraction of passivated surface ions has been calculated.