Analysis of Intermolecular Interaction in Graphene Flake-Lithium Structure

Abstract

Molecule’s electron densities usually are considered for understanding how electrones condence about their spatial positions in a certain molecular structure. Electron densities also are examined as deformation densities which are defined as the difference between total electron density of complex and fragments. In this work, the deformation density is used for surveying of intermolecular interactions in various graphene flake-lithium structures according to same charge and spin multiplicity. Also, the effects of kinetic energy pressure (KEP) and relaxation have been shown with images of intermolecular interactions in our molecular complexes.