Finite Boundary condition about pybinding HOT 3 CLOSED

In the direction where you set it to finite, PyBinding will just add the Hamiltonian elements for each of the hopping and onsite energies without doing anything else. So for the armchair nanoribbon, all the darker atoms will be added as normal, and in the y-direction, periodic boundary conditions will be applied where also an additional phase factor exp(ika) will be added to the hoppings.

If you have the amplitudes for the hopping between H and C, you could also add hydrogenated edges to the nanoribbon. But in your case (without hydrogenation), the atoms on the x-edges only have 2 neighbours.

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Thank you so much for your reply and your comments, it is really helpful!
About how we can add the hydrogenated edges to the graphene nanoribbon (or whatever finite materials), I can not found the guide in the tutorial section! Where should I start if I want to add the hydro atom into the edge of the finite material? Thank you!

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Attaching Hodrogen atoms to the lattice, you also need to add onsite and hopping energies. These things are not library specific questions. For more help, please refer to the Gitter page.

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