Adsorptions of lithium ion/atom and packing of Li ions on Graphene Quantum Dots (GQDs) were investigated Density Functional Theory i.e. M06-2X/6-31g(d). 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 C₆ 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/Ų.

研究了密度泛函理论即M06-2X / 6-31g（d）对锂离子/原子在石墨烯量子点（GQDs）上的吸附以及锂离子的堆积。考虑了三种大小的GQD，即C ₂₄ H ₁₂，C ₅₄ H ₁₈和C ₉₆ H ₂₄。为了表示充电和放电条件，将GQD充电设置为-1（充电），0和1（放电）。Li和Li ^+都更喜欢吸附在GQD边缘的C ₆环上。吸附能取决于电荷状态和GQD的大小。对于Li ⁺，在GQDs上的吸附^-互动性最强，但随GQD大小而下降。对于Li原子，它在GQDs ⁺上最强，并且随着尺寸的增加而增加。当添加更多的锂离子时，由于离子-离子排斥力，吸附能减弱。在充电状态下，C ₂₄ ħ ₁₂和C ₅₄ ħ ₁₈可分别容纳4层5的离子，与0.055和0.025离子/ A的填充容量²。