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Potential barrier and band structure of closed edge graphene
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View: Figures


Image of FIG. 1.
FIG. 1.

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 is greater than 16.0 Å. The super cell size in Z direction  = 6.8 Å. The vacuum gap between edges  = 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.

Image of FIG. 2.
FIG. 2.

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.

Image of FIG. 3.
FIG. 3.

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.

Image of FIG. 4.
FIG. 4.

Band structure of the graphene with (a) closed Z-edge and (b) closed A-edge.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Potential barrier and band structure of closed edge graphene