Interactions between a colloidal CdTe quantum dot and distinct functionalizer compounds

This works deals with the use of quantum chemical calculations in order to investigate the interaction between cadmium telluride quantum dot (CdTe) and the following functionalizers: mecapto acetic acid (MAA), mercaptopropionic acid (MPA) and cysteine (CYS). This interaction between the quantum dot and each functionalizer was quantified by an energy value resulting from theoretical calculations. Interesting features relating this theoretical energy and the experimental results related to stability of these systems were found. The passivation of the CdTe core generating a CdS shell was also considered in the calculations.