Density Functional Theory Reactivity Studies on X3N@C80 (X = Sc, Gd, Lu) Fullerenes

Abstract

Density functional theory studies have been performed to reveal the reactivity of the sites in Sc3N@C80, Gd3N@C80 and Lu3N@C80 endohedral fullerenes. The condensed Fukui functions have been calculated using Mulliken atomic charges. The calculations show that the carbon atom sites are in direct contact with the endohedral cluster favourable nucleophilic attack. Similarly, the carbon atoms which are away from the direct bonding with the cluster are favourable for the electrophilic attack. This is also confirmed from the charge transfer analysis. It is noted that the spin multiplicity decides the reactivity sites and stability of the Gd3N@C80 system. The HOMO-LUMO gap value indicates that Gd3N@C80 with S = 7 is stable than the S = 21 system. Finally, present studies indicate that the charge transfer between the C80 cage and X3N plays a major role to determine the reactivity of the sites in the C80 cage.