Density functional investigation of CO and NO adsorption on TM-decorated C60 fullerene

We have analysed the adsorptions of CO and NO molecules on pristine, TM (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn) in TM-doped fullerene C-60 by using density functional theory (DFT) calculations at B3LYP/6-31g(d) theoretical level. This work revealed that the transition metal doped fullerenes were more highly sensitive to CO and NO adsorption than that of pure fullerene C-60. The Fe-doped fullerenes C-60 displayed the strongest interaction with C and N atoms of CO and NO molecules respectively. The nature of charge transfer between the d-orbitals of TM, and the pi* orbital of the nearby C and N of CO and NO are clarified. Natural bond orbital (NBO) analysis reveals that the electronic configuration of the doped TM metal represents a qualitative change with respect to that of the free-metal. The binding of CO and NO precursor is mostly dominated by the metal E (i) (XO..TM) pairwise additive contributions, and the role of the C-60 is not restricted to supporting the metal. (C) 2016 Elsevier B.V. All rights reserved.