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Specifically, the proposed system consists of two graphene sheets separated by a controlled distance (face\u2010to\u2010face), 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\u2010Jones potential, which characterizes systems with favorable energy for their formation. The results further yielded estimates for the constants and , with values of \u00a0kcal\/mol and 1.63\u00a0, respectively. Specific electronic transitions were identified, suggesting the potential for quantum entanglement generation and manipulation among the two\u2010dimensional graphene system mediated by the lithium ion interactions.<\/jats:p>","DOI":"10.1002\/jcc.27303","type":"journal-article","created":{"date-parts":[[2024,1,11]],"date-time":"2024-01-11T13:14:16Z","timestamp":1704978856000},"page":"1002-1007","update-policy":"http:\/\/dx.doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Evaluating quantum entanglement generation in two\u2010dimensional graphene systems through lithium ion interactions: A DFT\u2010based study"],"prefix":"10.1002","volume":"45","author":[{"given":"Lucas de S.","family":"Silva","sequence":"first","affiliation":[{"name":"Instituto de F\u00edsica Universidade Federal de Goi\u00e1s Goi\u00e2nia Goi\u00e1s Brazil"}]},{"given":"Guilherme","family":"Colherinhas","sequence":"additional","affiliation":[{"name":"Instituto de F\u00edsica 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