Table 2 Charge transfer and atomic charge obtained by Mulliken analysis
From: Density functional theory calculations on graphene/α-SiO2(0001) interface
Atom index | In bulk SiO2 and graphite (e) | In clean SiO2 slab and graphene (e) | In structure A (e) |
|---|---|---|---|
O1 | -0.781 | -0.347 | -0.395 |
O2 | -0.781 | -0.791 | -0.916 |
O3 | -0.781 | -0.781 | -0.908 |
O4 | -0.781 | -0.396 | -0.448 |
O5 | -0.781 | -0.747 | -0.870 |
O6 | -0.781 | -0.778 | -0.890 |
O7 | -0.781 | -0.800 | -0.929 |
O8 | -0.781 | -0.293 | -0.424 |
O9 | -0.781 | -0.444 | -0.485 |
O10 | -0.781 | -0.837 | -0.955 |
O11 | -0.781 | -0.797 | -0.911 |
O12 | -0.781 | -0.746 | -0.877 |
Si13 | 1.562 | 1.582 | 1.834 |
Si14 | 1.562 | 1.587 | 1.843 |
Si15 | 1.562 | 1.510 | 1.681 |
Si16 | 1.562 | 1.463 | 1.643 |
Si17 | 1.562 | 1.605 | 1.863 |
C18 | 0 | 0 | 0.017 |
C19 | 0 | 0 | 0.023 |
C20 | 0 | 0 | 0.014 |
C21 | 0 | 0 | 0.018 |
C22 | 0 | 0 | 0.016 |
C23 | 0 | 0 | 0.010 |
C24 | 0 | 0 | 0.020 |
C25 | 0 | 0 | 0.026 |
Q | 0.144 |