Behavior of a single nitrogen molecule on the pentagon at a carbon nanotube tip: a first-principles study

Density functional theory (DFT) is used to investigate the adsorption properties of nitrogen on the pentagon at the tip of a capped (5, 5) single-walled carbon nanotube. The adsorption of N-2 outside the carbon nanotube with a parallel orientation with respect to the plane of the pentagon is found to be the most stable state of adsorption. Its binding energy of -0.318 eV is very small, with a large C-N equilibrium distance of 2.94 A. We have also investigated the number and the position of adsorption sites in the pentagon for the parallel configuration. This knowledge can lead to the precise control of adsorption states, and consequently may bring about a novel multistate monomolecular device. We find two stable configurations of the molecule that have only a small difference in energy, while the other configurations are energetically unfavorable. Our results support previous experimental predictions that the nitrogen molecule transits between two states with a small current pulse. The predicted position sites for the transient states are in reasonable agreement with experimental observations.