SCREENING METHOD FOR CARBON ELECTRODE MATERIAL, WHICH CONTROLS LOWEST UNOCCUPIED MOLECULAR ORBITAL ENERGY LEVEL

摘要

PROBLEM TO BE SOLVED: To provide a screening technology for predicting the appropriate total number of carbon atoms configuring a polycyclic aromatic hydrocarbon (PAH) to be used as negative electrode active material, in order to control operation electric potential of a carbon electrode.SOLUTION: A screening method for carbon electrode material is provided for predicting a PAH having a lowest unoccupied molecular orbital (LUMO) energy level corresponding to a desired operation electric potential of a carbon electrode, on the basis of an appropriate electron state calculation method. The screening method makes it possible to predict a LUMO energy level of a PAH composed of the arbitrary total number of carbon atoms by: calculating accurate LUMO energy levels for some PAHs by using a nonempirical molecular orbital method; and fitting the calculated values to appropriate function forms such as a logarithmic function. Thereby, prediction of the total number of carbon atoms of a PAH whose LUMO energy level is within a target range is enabled.