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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

Take the input from the last exercise and optimize the lattice constant and fit to Murnaghan equation of state.

Adsorb one CO molecule on the graphene (6x6x1) supercell at 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}$

Find the most stable adsorption site and study the coverage effect such like 1/36, 1/9, 1/4, 1. What do you observe when increasing the coverage?

exercises/2017_uzh_cmest/adsorption.1509918554.txt.gz · Last modified: 2017/11/05 21:49 by jglan