Materials Design of Lithium Ion Rechargeable Battery by Quantum Chemical Calculation - Search for Specific Carbon Structure Models -

Abstract

To develop a higher performance Li-ion rechargeable battery it is necessary to make clear the structures and mechanism of the occlusion / release process of Li/Li-ion to carbon materials as cathode materials. In order to determine the carbon materials that minimize energy loss by electronic movement, HOMO and LUMO energies were calculated for 48 kinds of carbon skeleton using the RHF/3-21G of the ab initio molecular orbital calculation program Q-Chem. It was found that the repeated structures of tetrabenzo[bc, ef, kl, no]coronene(TBC) satisfy the demand for orbital energies of Li/Li(+), and that TBC6 is the smallest skeleton for this purpose.