Adsorption of nitrogen dioxide on C30B15N15 heterofullerene: AIM and NBO study via DFT

Adsorption of nitrogen dioxide on the exterior surface of C30B15N15 through B atom of adsorbent is studied using the DFT-B3LYP/6-31G* level. Independent to the orientation, the NO2 molecule presents strong chemisorption with large charge transfer from C30B15N15 to adsorbed gas. NBO (natural electron configuration of adsorbing B atom), AIM analysis and spin density distributions indicate that the chemisorption of NO2 on the C30B15N15 in all studied complexes are covalent in nature. (C) 2012 Academie des sciences. Published by Elsevier Masson SAS. All rights reserved.