ABSTRACT
In this article, we employed concepts from Density Functional Theory to investigate the interaction energy behavior between the fragments of two-dimensional systems composed of graphene-based materials and lithium ions. Specifically, the proposed system consists of two graphene sheets separated by a controlled distance (face-to-face), with a lithium ion positioned at the center of this separation. Additionally, we examined potential electronic transitions within these systems and assessed the feasibility of quantum entanglement generation and manipulation. Our findings revealed that the interaction energies within the analyzed systems exhibited behavior akin to that described by the Lennard-Jones potential, which characterizes systems with favorable energy for their formation. The results further yielded estimates for the constants ϵ and σ , with values of - 66 . 59 kcal/mol and 1.63 Å , respectively. Specific electronic transitions were identified, suggesting the potential for quantum entanglement generation and manipulation among the two-dimensional graphene system mediated by the lithium ion interactions.
