Enhanced and adjustable adsorption of organo-functional groups on Li decorated carbon nanotubes: A first principle study

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. (c) 2014 AIP Publishing LLC.