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The dependence of the bond length of a molecule on the extra charge placed on the molecule.
Supercell dependence of the charge transfer between a molecule and graphene for different MP grids. The inset shows a graphene supercell.
Spin-polarized DOS for adsorbed on graphene calculated with a MP grid for a supercell. The LUMO of the molecule and the Fermi energy are indicated. The inset shows the orbitals of the molecule (the LUMO) and graphene between which the electron transfer takes place.
Distance, , of the LUMO to the Dirac point with respect to the number of carbon atoms used in the supercell. The inset shows a close up of the total DOS of graphene with an adsorbed molecule around the Dirac point.
The charge transfer from graphene to calculated with different methods.
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