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Up to now, many guest atoms/molecules/ions have been successfully synthesizedinto graphite to form the various compounds. For example, alkali-atom graphiteintercalation compounds are verified to reveal the stage-n structures,including LiC6n and LiM8n [M=K. Rb and Cs; n=1, 2, 3; 4]. On the other side,AlCl4-ion/molecule ones are examined to show stage-4 and stage-3 cases at roomand lower temperatures, respectively. Stage-1 and stage-2 configurations, withthe higher intercalant concentrations, are unable to synthesize in experimentallaboratories. This might arise from the fact that it is quite difficult tobuild the periodical arrangements along the longitudinal z and transversedirections simultaneously for the large ions or molecules. Our works are mainlyfocused on stage-1 and stage-2 systems in terms of geometric and electronicproperties. The critical features, being associated with the atom-dominatedenergy spectra and wave function within the specific energy ranges, the activemulti-orbital hybridization in distinct chemical bonds, and atom- &orbital-decomposed van Hove singularities, will be thoroughly clarified by thedelicate simulations and analyses.

Essential properties of AlCl4-related graphite intercalation compounds of aluminum-ion-based battery cathodes