Article ID Journal Published Year Pages File Type
9566729 Applied Surface Science 2005 7 Pages PDF
Abstract
Fullerenes are widely studied not only in material, but also in life science due to their special properties. Their surface properties determine their interaction with the environment and influence adsorption as well as biodistribution. In this work, the surfaces of a series of fullerenes and polyhydroxylated C60-fullerenes were investigated using density functional theory (DFT)/conductor-like screening model (COSMO)-calculations. The dependence of the screening charge density from the curvature of a carbon hexagon and its effect on the adsorption behavior was studied. The estimation of thermodynamic properties of multiply functionalized C60-molecules gives promising qualitative results using only properties of the pure compounds.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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