Abstract
Electronic and structural properties of carbon nanotubes interacting with vitamins C and B3 radicals are analyzed through the density functional theory. The radical adsorptions result in modifications on the structural and electronic properties of the original carbon nanotubes. The strong adsorptions resulting from the combination of the carbon nanotubes with ascorbic acid and nicotinamide allow the manipulation of the resulting systems in a stable way. These results are extremely relevant in order to identify the potential applications of functionalized carbon nanotubes as drug delivery systems or molecule sensors.
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