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Sensing Caffeine and Nicotine with Biphenylene Carbon, α-Graphyne Sheet and Nanotube: A Density Functional Theory Study

We have used density functional theory to study adsorption of caffeine and nicotine on carbon based nanostructures. The effect of caffeine and nicotine molecules on the electronic properties of α-graphyne, biphenylene carbon, and (4,0) nanotube based on α-graphyne were studied. It was found that caffeine and nicotine molecules were adsorbed strongly on these sheets and nanotube. The charges were transferred from molecules to the sheets and nanotube. Because of adsorption of these donor molecules, biphenylene carbon, α-graphyne sheet and nanotube become n-type semiconductors. Sensitivity of the electronic properties of these sheets and nanotube to adsorption of caffeine and nicotine indicate the carbon based nanostructures can be used for detection of caffeine and nicotine molecules.