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First-principles calculations were carried out by the Vienna Ab initio Simulation
Package (VASP). Preliminary calculations showed that DFT-D3 method with Becke-Jonson
damping present good agreement of lattice constant with experiment data. Ground state of
graphene position on the SiO2 surfaces obtained has been determined. Interlayer distances
between graphene and different types of quartz substrate have been calculated; the interlayer
distances being 3.31 Å and 4.32 Å for models with open oxygen dangling bonds and with open
silicon dangling bonds, respectively. The adsorption energy of graphene on the amorphous SiO2
surface with open oxygen dangling bonds is larger than the adsorption energy on the second type
of surface. We observed the 0.12 eV band gap in the case with open oxygen dangling bonds. This
kind of quartz surface can be source of a charge puddle.
Keywords: ab initio calculation, adsorption, amorphous SiO2, graphene, surface |
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