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Analyzing defects in graphene
In this exercise we follow-up on what was started previously with defects in silicon, but this time you will have to figure out the setup as well.
Vacancy in graphene
Comparing energies
Use the template and initial geometry provided when calculating the projected density of states for graphene to setup a single point energy calculation for a 6x6x1 supercell of graphene.
Create a vacancy by removing one carbon atom from this supercell and perform the energy calculation again.
Quick question: Does it matter which carbon atom you remove? (hint: what kind of boundary conditions do we impose?)
Calculate the energy of the vacancy formation, that is $E_v = E_2 (N-1)/N \cdot E_1$ where $E_1$ is energy of the complete system, $E_2$ that of the system with a vacancy and $N$ the number of atoms.