Computational study of Metal Ions Adsorption on Pristine and Heteroatom Doped Peritetracene

Abstract Herein, we present the results from density functional theory calculations of the different alkali metal ions (Li+, Na+ and K+ ions) adsorption on the various form of pristine, boron, nitrogen, and sulfur doped peritetracene molecules. The present results reveal that the metal ions adsorbed doped peritetracene (PTA) molecules are more favourable than the pristine for use in battery electrode materials. However, adsorption capability of Li+ ion with pristine and doped PTA molecules are more favourable than the Na+ and K+ ions. Moreover, Li+ ion adsorption on B-doped PTA molecule has high adsorption energy of about −2.87 eV with more charge transfer from metal ions to PTA molecule compared to undoped, N-, and S- doped PTA. A considerable amount of charge transfer occurs during the adsorption of metal ions on pristine and doped PTA molecules which change the electronic properties of the PTA molecule. Moreover, the increase in HOMO-LUMO gap of metal ions adsorbed on the doped PTA molecule suggest that the dopant atoms can be used to tune the energy gap. Bonding analysis on the metal ions adsorbed PTA reveals different types of bonding and we find that metal ions form ionic bonds with pristine and doped PTA molecule. The finding suggests the metal ions adsorbed pristine and doped PTA molecule for use rechargeable batteries.