exercises:2014_uzh_molsim:chp_cu111
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| exercise:mm_uzh:chp_cu111 [2014/06/30 11:22] – talirz | exercise:mm_uzh:chp_cu111 [2014/06/30 14:05] – talirz | ||
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| - Visualize an optimized slab with vmd, draw the simulation box and create a replica along x,y and z to familiarize yourself with the geometry. Why is the //slab geometry// used in atomistic simulations? | - Visualize an optimized slab with vmd, draw the simulation box and create a replica along x,y and z to familiarize yourself with the geometry. Why is the //slab geometry// used in atomistic simulations? | ||
| - | - The initial geometries were cut from a perfect bulk Cu crystal. Why do they still need to be optimized? Do //all// of them need to be optimized? | + | - The initial geometries were cut from a perfect bulk Cu crystal. Why do they still need to be optimized? |
| + | - **BONUS** | ||
| - How many layers are required to achieve a bulk environment in the center of the slab? //Hint:// Study the energy $\triangle E(N)$ as a function of $N$. You may want to use the script '' | - How many layers are required to achieve a bulk environment in the center of the slab? //Hint:// Study the energy $\triangle E(N)$ as a function of $N$. You may want to use the script '' | ||
| - Calculate the surface energy $\sigma$ of Cu(111). | - Calculate the surface energy $\sigma$ of Cu(111). | ||
exercises/2014_uzh_molsim/chp_cu111.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1