In this computational investigation, benzene adsorption on the Mg4O4 cluster was illustrated at the LC-ωPBE/6-311G(d,p) level of theory. The influence of substituting of hydrogen atoms with fluorine atoms was described. Relative stabilities of conceivable isomers were clarified. Variations of polarity in the studied systems were revealed. Corrected adsorption energy values of these systems were evaluated, and the substituent effect on the adsorption was revealed. Molecular orbital analysis was employed to illustrate the adsorption of aromatic systems on the Mg4O4 cluster. Thermodynamics parameters of the adsorption process were reported. An interaction region indicator (IRI) was used to investigate the two fragments deeply. Electrophilicity-based charge transfer (ECT) and vibrational analysis were employed to identify the direction of charge transfer between two fragments.
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