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--- exercises:2016_uzh_cmest:defects_in_graphene [2016/11/13 20:54] – [Comparing energies] tmueller
+++ exercises:2016_uzh_cmest:defects_in_graphene [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ Line 5: / Line 5: @@
 <note tip>When comparing scaled coordinates between papers and code input scripts, always make sure that they use the same coordinate systems and definitions for a unit cell (both real and reciprocal space). For example while many sources (like the [[http://www.sciencedirect.com/science/article/pii/S0927025610002697|paper of Curtarolo, Setyawan]]) assume a 120° degree angle between $a$ and $b$ for a hexagonal cell, you can also define it to be a 60° angle (like the default in CP2K).</note>
+<note important>Once you have verified that your calculation setup works, use ''nohup mpirun -np 8 cp2k.popt ... &'' to run the calculations in parallel and in the background since they may take longer to complete than before.</note>
 ====== Vacancy in graphene ======
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 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 =====
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 ====== Oxygen atom adsorbed on graphene ======
+Now we are going to investigate the effect an adsorbent has on graphene.
+===== Change in energy =====
+In order to adsorb an oxygen atom on top of a graphene layer, modify the coordinate section by adding one oxygen atom which has them same coordinates as a carbon (except the z-component of course). Check whether the addition of an oxygen atom has an effect on the structure of graphene by optimizing its geometry and calculate the adsorption energy.
+Use $E_\text{ad} = E_3 – (E_1 + \frac{1}{2}E_2)$, with:
+  ; $E_\text{ad}$ : energy of adsorption
+  ; $E_1$ : energy of graphene
+  ; $E_2$ : energy of molecular oxygen (-31.929714235694995 a.u.)
+  ; $E_3$ : energy of oxygen adsorbed on graphene
+<note tip>The formation of oxygen is more difficult to obtain, here we use $\frac{1}{2}$ of the total energy of molecular oxygen. This approximation introduces a large uncertainty to our calculations because the calculation of dioxygen is difficult using KS-DFT.
+Try to explain based on the lecture what might be the problem.</note>
+===== Displacements =====
+We are furthermore interested in the change of structure this adsorbent causes. Try to visualize which atoms have to assume a new position in order to minimize the total energy. That is: plot $\sqrt{(x^i-x^i_0)^2 + (y^i-y^i_0)^2 + (z^i-z^i_0)^2}$ in a sensible manner (one which also retains the geometry of graphene).
+======= Analyzing defects in hexagonal Boron-Nitride =======
+Repeat the calculations of the vacancy formation, defect formation and adsorption for the h-BN-layer structure, taking into account that now both the N and the B can be replaced.
+Compare the energies for the two cases, where is a vacancy more likely to be and on top of which atom does an oxygen atom preferably adsorb.
+<note tip>Use the total energy of a B or N atom when calculating the vacancy formation energy.</note>
+Since N and B are radicals, you have to include the following keywords/options in the right places (use the CP2K manual):
+  * ''UKS = .TRUE.''
+  * ''MULITPLCITY = ...''