The structure and energetics of the interactive behavior of Li and Li with polycyclic aromatic hydrocarbons (PAHs) have been studied at the wB97XD/6-311G(d,p) level of DFT. The electron distribution in the PAHs, analyzed using the topology of the molecular electrostatic potential (MESP), led to the categorization of their aromatic rings into five types, viz , , , , and . Among the different rings, sextet-type and naphthalene-type rings showed the highest interaction with Li. The change in MESP at the nucleus of Li (Δ) due to the formation of the complex Li...PAH is found to be proportional to the adsorption energy (). In Li...PAH, the spin density on Li is close to zero, suggesting the formation of Li...PAH due to the electron transfer from Li to PAH. The adsorption energy () for Li...PAH does not correlate with the change in MESP at the nucleus of Li, whereas the dissociation energy () of Li...PAH to yield Li and PAH correlates well with the MESP data, Δ. The study confirms that the change in MESP at the nucleus of Li due to complex formation gives a quantitative measure of the electronic effect of the cation-π binding. The cell potential () is predicted for the lithium ion battery (LIB) using the Li...PAH and Li...PAH adsorption energies. On the basis of the data, "carbon nanoflake"-type systems, viz coronene, circumbiphenyl, CH, and CH are suggested as good anode materials for LIBs.
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