The adsorption of several organo-functional groups (−NH2, −CH3, −COOH, −CHO, and −OH) and alanine on Li decorated carbon nanotubes (CNTs) are studied, based on the first-principle calculations. The calculated binding energies on Li−CNTs show obvious enhancement relative to the cases on pure CNTs, from about 0.3 eV to about 1.4 eV except −CH3, which is attributed to strong electrostatic dipole attraction between positive Li ion and polarized organo-functional groups by charge population analysis. It is interesting that the adsorption could be effectively adjusted under external electric field for the interaction with Li−group dipole. For the combinational contribution of charge redistribution and interaction of inherent electric dipole with external electric field, the adsorption of these organo-functional groups shows two discriminative variety trends. Finally, the adsorption of alanine including −NH2, −CH3, and −COOH groups is studied as an illustration to generalize above conclusions to organic macromolecule on Li decorated CNTs.
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