▎ 摘　　要

We investigate the effect of edge states on the transport properties of pentacene-graphene nanojunctions on the basis of DFT and NEGF formalism. The calculations reveal that strong interaction between pentacene and zigzag GNR leads to edge-induced transmission channels at the Fermi region which controls the low-bias current. Effects of substitution by electron withdrawing and donating groups on the transport properties of molecular pentacene have also been discussed, some of which show spin resolved transport properties with negative differential resistance behavior which may have potential application in spintronics devices. (C) 2014 Elsevier B.V. All rights reserved.