Nitrogen is the most abundant impurity/dopant element in carbon materials. Following our previous studies on defected graphene, we have investigated effects of nitrogen positions as well as flake sizes on physical chemical properties of hexagonal and rectangular graphene nanoflakes. DFT calculations showed that a single nitrogen atom appearing on the flake edge is generally more stable than that inside the flake. Interplay between double nitrogen atoms in the same flake, depending on their relative positions, was more complicated examined by their molecular orbitals. The absorption spectra of these nitrogen-doped graphene nanoflakes presented strong correlation to flake size, yet not so much dependence on dopant positions.

Nitrogen-doped graphene nanoflakes: Electronic and optical properties depending on flake sizes and dopant positions

253rd National Meeting (2017)

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