Polymer-Functionalized Nanocrystal Interactions During Superlattice Self-Assembly*

Programmable self-assembly of nanoscale components into ordered structures provides the foundation for an emerging, exciting class of materials. Understanding interactions between the nano-ingredients of these systems is a primary goal of the computational and theoretical community as we strive to develop more precise models to characterize and predict real systems. Various techniques have been discovered to synthesize these materials, including the functionalization of nanocrystallites by DNA, hydrocarbons or polymers. These functional components drive the assembly of the system, but little is understood about explicit configurational changes of the functional groups during assembly. We present an investigation of these systems, with emphasis on examining polymer systems and the effect of solvent quality, from brush polymers to the star-polymer regime. Specifically, we evaluate the potential of mean force between a pair of nanocrystals, as well as elucidate configurational characteristics of the polymer functional groups during this interaction.