Functionalized Fullerenes in Water: A Closer Look

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• 作者：Samuel D. Snow ; Ki Chul Kim ; Kyle J. Moor ; Seung Soon Jang ; Jae-Hong Kim
• 刊名：Environmental Science & Technology
• 出版年：2015
• 出版时间：February 17, 2015
• 年：2015
• 卷：49
• 期：4
• 页码：2147-2155
• 全文大小：526K
• ISSN：1520-5851

文摘

The excellent photophysical properties of C₆₀ fullerenes have spurred much research on their application to aqueous systems for biological and environmental applications. Spontaneous aggregation of C₆₀ 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 fullerene鈥搘ater interactions as well as surface and aggregation characteristics. Photoactive fullerene aggregates had weaker fullerene鈥揻ullerene and fullerene鈥揙₂ interactions, suggesting the importance of molecular interactions in the sensitization route.