▎ 摘　　要

Adsorptions of lithium ion/atom and packing of Li ions on Graphene Quantum Dots (GQDs) were investigated using M06-2X/6-31g(d) level of theory. Three sizes of GQDs, C24H12, C54H18, and C96H24 were considered. To represent charging and discharging conditions, the GQD charge was set to -1 (charging), 0, and 1 (discharging). Both Li and Li+ prefer to be adsorbed on the C-6 ring at the GQD rim. The adsorption energy depends on charge states and sizes of GQDs. For Li+, the adsorption on GQDs(-) gives the strongest interaction and is declined with the GQD size. For Li atom, it is the strongest on GQDs(+) and increases with the size. When more Li ions are added, the adsorption energy is weakened owing to the ion-ion repulsion. In the charging condition, C24H12 and C54H18 can accommodate up to 4 and 5 ions, respectively, with the packing capacity of 0.055 and 0.025 ions/angstrom(2).