Electronics and Optics of Graphene Nanoflakes: Edge Functionalization and Structural Distortions
Electronics and Optics of Graphene Nanoflakes: Edge Functionalization and Structural Distortions
The effects of edge covalent functionalization on the structural, electronic, and optical properties of elongated armchair graphene nanoflakes (AGNFs) are analyzed in detail for a wide range of terminations, within the framework of HartreeāFock-based semiempirical methods. The chemical features of the functional groups, their distribution, and the resulting system symmetry ā¦