Ab initio computational studies were performed for CdSe nanocrystals over a wide range of sizes and topologies. Substantial relaxations and coordination of surface atoms were found to play a crucial role in determining the nanocrystal stability and optical properties. While optimally ͑threefold͒ coordinated surface atoms resulted in stable closed-shell structures with large optical gaps, suboptimal coordination gave rise to lower stability and negligible optical gaps. These computations are in qualitative agreement with recent chemical etching experiments suggesting that closed-shell nanocrystals contribute strongly to photoluminescence quantum yield while clusters with nonoptimal surface coordination do not.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.