Nevidimov, A. V.; Razumov, V. F.
Computer Simulation of Ligand Shells of Colloidal Cadmium Selenide Quantum Dots
COLLOID JOURNAL, 78:83-89, JAN 2016

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.


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