exercises:2016_uzh_cmest:defects_in_graphene
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| exercises:2016_uzh_cmest:defects_in_graphene [2016/11/14 08:32] – tmueller | exercises:2016_uzh_cmest:defects_in_graphene [2016/11/14 08:38] – tmueller | ||
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| 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). | 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). | ||
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| + | ======= Analyzing defects in hexagonal Boron-Nitride ======= | ||
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| + | 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. | ||
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| + | 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. | ||
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| + | <note tip>Use the total energy of a B or N atom when calculating the vacancy formation energy.</ | ||
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| + | Since N and B are radicals, you have to include the following keywords/ | ||
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| + | * '' | ||
| + | * '' | ||
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exercises/2016_uzh_cmest/defects_in_graphene.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1