Table 2 |
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|
Charge transfer and atomic charge obtained by Mulliken analysis |
|||
|
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 |
||
|
|
|||
|
Charges of atoms in bulk SiO2 and graphite, clean SiO2(0001) slab and free graphene layer, and graphene/SiO2(0001) interface with structure A, as well as charge transfer (Q) between graphene and the SiO2(0001) substrate obtained by Mulliken analysis; e denotes one electron charge. |
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|
Ao et al. Nanoscale Research Letters 2012 7:158 doi:10.1186/1556-276X-7-158 |
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