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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
  1. 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.