Abstract
In the current research, density functional theory calculations were carried out to investigate the potential application of bare and functionalized olympicene molecules (C19H12) as anode materials for Li-ion batteries. The interactions of Li and Li+ were studied with these molecules and the cell voltages were calculated. The results reveal that the cell voltage of this molecule is greater than some well-known carbon based materials such as C32, C60, C70 fullerenes and carbon nanotubes. The functionalization of C19H12 with the electron-donating groups such as OCH3, NH2, OH enhances the cell voltage. The OCH3 substituted olympicene exhibits the maximum cell voltage of 1.60 V, which is even greater than that of a (10,10) carbon nanotube.
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