Abstract
In this paper, the structural, electronic and magnetic properties of carbon nanotubes doped with Al, Fe, Mn and Ti atoms interacting with vitamin C molecules are studied through first principles simulations based on the density functional theory. The charge transfers are obtained from the vitamins into the tubes for adsorption and substitutional doping cases. The highest binding energies of vitamin C molecules are calculated for the Al substitutional and Ti adsorbed cases, with values of about 1.20 and 3.26 eV, respectively. The results demonstrated that, depending on doping, the spin polarizations and the conductance characters of the systems can change, which could be relevant to improve the molecule adsorption on carbon nanostructures.
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