Theoretical study on the interaction of oxygen atom with C90 (D5h)

Abstract

Based on the recently isolated and characterized of the nanotube-like D5h C90 fullerene, a theoretical study of the interaction between oxygen atom and C90 (D5h) has been performed using density functional theory (DFT-B3LYP) in combination with the 6-31G∗ and 6-31+G∗ basis sets. The geometrical structures and electronic properties as well as thermal stabilities of the systems considered have been investigated. The results show that the e,e–C90O isomer with annulene-like structure is the most stable one, where the oxygen atom is added to the [6,6] bond near the equatorial region of C90. Concerning the six isomers of C90O2 considered, it is found that the e,e,e,e–C90O2 (I) isomer with the two annulene-like structures is the most stable one, where two oxygen atoms are all added to the e-e bonds on the same six-membered ring near the equatorial belt of C90. The calculated reaction energy per oxygen indicates that the double-adsorption product is more energetically favorable than the monoadsorption one. Further, we consider the structures of the chemisorption of more oxygen atoms and show the high stability of C90O45 which has larger HOMO–LUMO gap, higher adiabatic ionization potential (AIP), and lower adiabatic electron affinity (AEA) than both C90O and C90O2.