Paramagnetic adsorbates on graphene: a charge transfer analysis

Details Paramagnetic adsorbates on graphene: a charge transfer analysis Paramagnetic adsorbates on graphene: a charge transfer analysis

2008-06-03

arxiv.org/abs/0806.0549v1

Physics

Condensed Matter

Materials Science

4 pages, 4 figures, submitted to Applied Physics Letters

Scientific paper

10.1063/1.2949753

We introduce a modified version of the Hirshfeld charge analysis method and demonstrate its accurateness by calculating the charge transfer between the paramagnetic molecule NO2 and graphene. The charge transfer between paramagnetic molecules and a graphene layer as calculated with ab initio methods can crucially depend on the size of the supercell used in the calculation. This has important consequences for adsorption studies involving paramagnetic molecules such as NO2 physisorbed on graphene or on carbon nanotubes.

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