Table 2

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.

Ao et al. Nanoscale Research Letters 2012 7:158   doi:10.1186/1556-276X-7-158

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