Abstract
The adsorption of CO2 molecule in the interior and exterior surfaces of a BeO nanotube was investigated by means of density functional calculations in terms of energetic, electronic, and geometric properties. It was found that the existence of a CO2 inside a (4, 4) armchair tube is more stable than its adsorption on the outside by about 0.13 kcal/mol. The adsorption on the exterior surface is site-selective so that CO2 prefers to attack a Be atom from its one O-head, releasing energy of 14.30 kcal/mol. By increasing the number of adsorbed CO2 molecules, the adsorption energy is decreased. We predicted that the electronic properties and quantum molecular descriptors of the tube cannot be significantly influenced by the adsorption process.
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