exercises:2016_uzh_cmest:defects_in_graphene
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| exercises:2016_uzh_cmest:defects_in_graphene [2016/11/16 09:11] – [Comparing energies] tmueller | exercises:2016_uzh_cmest:defects_in_graphene [2016/11/16 09:11] – [Comparing energies] tmueller | ||
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| Quick question: Does it matter which carbon atom you remove? (hint: what kind of boundary conditions do we impose?) | 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 the energy of the complete system, $E_2$ that of the system with a vacancy and $N$ the number of atoms. | + | Calculate the energy of the vacancy formation, that is $E_v = E_2 - \frac{N-1}{N} \cdot E_1$ where $E_1$ is the energy of the complete system, $E_2$ that of the system with a vacancy and $N$ the number of atoms. |
| ===== Analyze the PDOS ===== | ===== Analyze the PDOS ===== | ||
exercises/2016_uzh_cmest/defects_in_graphene.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1