Theoretical and Experimental Insights into the Surface Chemistry of Semiconductor Quantum Dots

We present a series of non-stoichiometric cadmium sulfide quantum-dot (QD) models. Using density functional theory (DFT) and semi-empirical molecular orbital (MO) calculations, we explore the ligand binding and exchange chemistry of these models. Their surface morphology allows for these processes to be rationalized on the atomic scale. This is corroborated by ultraviolet–visible (UV–vis), infrared (IR), and inductively coupled plasma–optical emission spectroscopy (ICP–OES).