Molecular simulations of interacting nanocrystals

We compute the potential of mean force for two gold nanocrystals capped by alkylthiols from atomistic simulations and show how variables such as temperature, capping molecule length, and the presence of solvent affect these interactions. Our main findings are (1) the equilibrium distance in vacuum always equals similar to 1.25 times the core diameter, (2) incomplete capping layers promote sintering, and (3) the presence of a good solvent results in purely repulsive interactions.