First-principles Prediction on Adsorption of Oxygen Molecule onto Defect in Single-layer Graphene

概要

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Adsorption of oxygen molecule on single layer graphene with the STW defect is investigated using the density functional calculations. The physisorption and induced change in the low energy band structure are discussed in detail. A physisorbed O2 molecule on defect-free graphene acts as a hole-dopant as a result of that minority-spin O2-π* state is fractionally occupied due to hybridization with graphene π-band. In the STW defective graphene, C-C dimer at the center of the defect provides a more favorable physisorption site with more gain in adsorption energy and accordingly a stronger hopping between a minority-spin O2-π* state and π-band of graphene. We predict that the STW defect would make the O2 physisorption more tightly bound and be promoting the hole-doping in graphene.
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