Quantum-chemical study of еhe binding energy of lithium ion endofullerene li⁺@C₆₀ with anion

Abstract

The optimal geometry, binding energy Δ E ion pairs of type Li+@C60·A- (A = BF4, AsF6, PF6, FSI, TFSI, 4F-BB) in vacuum and chlorobenzene medium were calculated using the method of density functional theory. ΔE values were found to decrease significantly in chlorobenzene medium depending on the nature of the anion. In the structures of Li+@C60·A-, various contacts C···F, C···O, C···C, C···N and Li···C were established, which, within the framework of Bader’s theory, “atoms in molecules” were assigned to interactions of closed shells, and their energy is calculated.