The Effect of Stabilizing Ligands on the Interaction between Colloidal Quantum Dots of Cadmium Selenide. Computer Simulation

Abstract

Classical full-atomic molecular dynamics has been employed to study the effect of ligand environment on the dipole moments of colloidal quantum dots of cadmium selenide. Using trioctylphosphine oxide, hexadecylamine, and octadecylphosphonic acid as examples, it has been shown that the presence of uncompensated electrical charge at the polar group of a ligand molecule is the primary factor, while the distribution of point charges over the electrically neutral group is of secondary significance. Dipole–dipole interactions between CdSe nanoparticles make the greatest contribution upon the formation of dense layers, while, in solutions, this contribution is low as compared with the ordinary thermal motion.