Colloidal Quantum Dots: 3. Molecular Dynamics Simulation of Quantum Dot Structure

The results of molecular dynamics simulation of the crystal structure of the currently most studied CQDs, based on cadmium selenide nanoparticles, are presented, and issues concerning the structure of the ligand shell of these nanoparticles, primarily made of trioctylphosphine (TOP) and trioctylphosphine oxide (TOPO) molecules, which act as a medium and as precursors in the chemical reaction that results in the formation of CQDs, are discussed in detail.