exercises:2017_uzh_cmest:adsorption
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In this exercise, you will be asked to calculate the adsorption energy of CO molecule on the graphene surface. The reference paper you can find in https://journals.aps.org/prb/pdf/10.1103/PhysRevB.77.125416
Take the input from the last exercise and optimize the lattice constant and fit to murrangen equation of state.
Adsorb one CO molecule on the top(T), bridge(B) and center(C) sites and optimize the geometry.
The adsorption energy is given by:$ E_{ad} = E_{CO-graphene} - E_{CO} - E_{graphene}$
exercises/2017_uzh_cmest/adsorption.1509725000.txt.gz · Last modified: 2020/08/21 10:15 (external edit)