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Figure 4 | Nanoscale Research Letters

Figure 4

From: Detection of hydrogen using graphene

Figure 4

Positions of reflection, transmission, and adsorption events for the quantum-classical calculations. In a representative graphene hexagon, using SCC-DFTB. Adsorption (left) shows clustering of hydrogen atoms around the lattice carbons. Reflection (center) is most probable at the perimeter of the hexagon where interactions are strongest. Transmission (right) can occur at most points in the lattice for high energies but tends to occur at the hexagon center due to the low barrier.

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