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Abstract
Adsorption of cyanate ion (OCN−) on the pristine (6,0) and (7,0) aluminum nitride nanotubes was studied by using density functional theory calculations. We present the OCN− interaction in selected sites of the nanotubes. It was found that the pristine AlNNTs can be used as OCN− storage because of the high adsorption energy. Adsorption energy corresponding to adsorption of OCN− on the Al site in the (6,0) aluminum nitride nanotube was calculated −2.31 eV. The calculated binding energies for OCN− in N-down orientation are higher than those in O-down orientation for all of the configurations. More efficient binding could not be achieved by increasing the nanotube diameter.