Adsorption mechanism of chlorides on carbon nanotubes based on first-principles calculations

- The chlorides like dipole molecules and charges accumulate on the top of the CNTs.
- The adsorption energy is proportional to the dipole moment.
- The adsorption energy is inversely proportional to the square of the adsorption distance.
- The interaction is within physisorbed states.
- The direct adsorption mechanism is the long range Coulomb interaction.