Schematic illustration of the supercell of the optimized closed graphene ribbons. (a) Top view, (b) side view for A-edge closed graphene ribbon and (c) top view for Z-edge closed graphene ribbon. The width of the ribbon w is greater than 16.0 Å. The super cell size in Z direction dz = 6.8 Å. The vacuum gap between edges dg = 3.0 nm. The line OA, OB, and OC is the X, Y, and Z axis, respectively. Atoms in different layers are plotted with different color for clarity.
Potential energy in Y direction (averaged in ZX plane) for closed (a) Z-edge and (b) A-edge. The dashed lines indicate the position of the out most carbon atom. The region on the right hand side of the dashed line is vacuum. The graphene lies in the left hand side.
The Mulliken charge distribution along Y axis which are averaged along X axis (a) for closed Z-edge and (b) for closed A-edge. Red triangles and blue circles are for the atoms of the upper and lower layer in the closed graphene, respectively.
Band structure of the graphene with (a) closed Z-edge and (b) closed A-edge.
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