Suppose that we have a bulk structure of a two-dimensional (2D) material,.e.g graphite, and we want to construct a single-wall carbon nanotube tube starting from this bulk structure.

If we already have the total energy of the bulk and the nanotube structures, will the following equation be correct to use for the calculation of formation energy:

Formation Energy = (E_tube - n * E_bulk) / n,

where E_tube is the total energy of the optimized nanotube structure, E_bulk is the total energy of the corresponding bulk material, and n is the number of carbon atoms in the unit cell of the nanotube.



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