Table 3 The Bader charge (in electrons) of penta-graphene (P-C6), penta-siligraphene (P-Si2C4) and their Li-adsorbed states P-Li4C6 and P-Li4Si2C4. Siligraphene (g-Si2C4) is also included for comparison. The values in the parentheses are the positive or negative charge of the correspond atoms
From: First Principles Study of Penta-siligraphene as High-Performance Anode Material for Li-Ion Batteries
Atoms | P-C6 | g-Si2C4 | P-Si2C4 | P-Li4C6 | P-Li4Si2C4 |
|---|---|---|---|---|---|
C1/Si | 3.92 (+ 0.08) | 1.65 (+ 2.35) | 1.64 (+ 2.36) | 3.99 (+ 0.01) | 1.65 (+ 2.35) |
C2/C3 | 4.04 (− 0.04) | 3.68/5.68 | 5.18 (− 1.18) | 4.67(− 0.47) | 5.83 (− 1.83) |
Li | – | – | – | 0.34 | 0.40/0.29 |