Modeling of the Interaction of Cations of Alkali Metals with a Fragment of Graphene in the Environment of Benzene

摘要

The method of density functional theory in M06-2X/6-31G(d,p) approximation was used to simulate the interaction of cations of alkali metals (M = Li+, Na+, K+) with a fragment of graphene C36H16. Binding energies, physical-chemical parameters of ion-graphene complexes in vacuum, and benzene were calculated. The dependence of the binding energy of M+ horizontal ellipsis C36H16 c complexes on the distance between the cation and the plane of the graphene fragment is analyzed. The influence of the nature of the cation and nonspecific solvation on the strength of the cation-pi interaction is shown.