Functiohalized Fullerenes in Water: A Closer Look
SD Snow and KC Kim and KJ Moor and SS Jang and JH Kim, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 49, 2147-2155 (2015).
The excellent photophysical properties of C-60 fullerenes have spurred much research on their application to aqueous systems for biological and environmental applications. Spontaneous aggregation of C-60 in water and the consequent diminution of photoactivity present a significant challenge to aqueous applications. The mechanisms driving the reduction of photoactivity in fullerene aggregates and the effects of functionalization on these processes, however, are not well understood. Here, we take a closer look at the molecular phenomena of functionalized fullerene interactions in water utilizing simulation and experimental tools. Molecular dynamic simulations were performed to investigate time- evolved molecular interactions in systems containing fullerenes with water, oxygen, and/or neighboring fullerene molecules, complimented by physical and chemical characterizations of the fullerenes pre- and postaggregation. Aggregates with widely different photoactivities exhibit similar fullerenewater interactions as well as surface and aggregation characteristics. Photoactive fullerene aggregates had weaker fullerenefullerene and fullereneO(2) interactions, suggesting the importance of molecular interactions in the sensitization route.
Return to Publications page