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We present an ab-initio analysis of the impact of edge shape andgraphene-molecule anchor coupling on the electronic and transportfunctionalities of graphene-based molecular electronics devices. We analyze howFano-like resonances, spin filtering and negative differential resistanceeffects may or may not arise by modifying suitably the edge shapes and theterminating groups of simple organic molecules. We show that the spin filteringeffect is a consequence of the magnetic behavior of zigzag-terminated edges,which is enhanced by furnishing these with a wedge shape. The negativedifferential resistance effect is originated by the presence of two degenerateelectronic states localized at each of the atoms coupling the molecule tographene which are strongly affected by a bias voltage. The effect could thusbe tailored by a suitable choice of the molecule and contact atoms if edgeshape could be controlled with atomic precision.

Impact of edge shape on the functionalities of graphene-based single-molecule electronics devices