Comparison Between Electride Characteristics of Li3@B40 and Li3@C60

Density functional theory (DFT) based computation is performed on the endohedrally encapsulated Li 3 cluster inside the B 40 and C 60 cages namely, Li 3 @B 40 and Li 3 @C 60 . For both these systems, the Li-Li bond lengths are shorter than that in the free Li 3 cluster. Due to confinement, the Li-Li vibrational frequencies increase in both the systems as compared to that in the free Li 3 cluster. Thermodynamically, the formation of these two systems is spontaneous in nature as predicted by the negative values of Gibbs’ free energy changes (Δ G ). For both the systems one non-nuclear attractor (NNA) is present on the middle of the Li 3 cluster which is predicted and confirmed by the electron density analysis. The NNA population and the percentage localization of electron density at the NNA of the Li 3 @C 60 system are higher than that in the Li 3 @B 40 system. At the NNA the values of the Laplacian of electron density are negative and an electron localization function basin is present at the center of the Li 3 cluster for localized electrons. Both systems show large values of nonlinear optical properties (NLO). Both the Li 3 encapsulated endohedral systems behave as electrides. Electrides have low work function and hence have a great potential in catalytic activity toward the activation of small molecules (such as CO 2 , N 2 ). Even some electrides have greater catalytic activity than some well-studied metal-loaded catalysts. As the systems under study behave as electrides, they have the power to show catalytic activity and can be used in catalyzing the activation of small molecules.