Fig. 1

Scheme of the Ni/AGNR/Ni junction. a Top view of the x-z plane and b side view of the y-z plane. The armchair graphene nanoribbon with terminal edges passivated by hydrogen is adsorbed on Ni(111) surfaces. The junction is labeled as M3, which denotes three units of overlap at each edge and four units in the bridge part. The blue, yellow, and white balls denote Ni, C, and H atoms, respectively. The dotted rectangle shows the unit cell used in transport calculation, and the red diamond denotes the unit cell used in structure optimization. d _eq is the optimized interlayer distance between the AGNR and the Ni(111) surface