How to model adsorption in quantume expresso?

Somshekhar Puranmath @Somshekhar_Puranmath

05 May 2018 0 3K Report

i want to study adsorption of certain gas molecules on nano-materials. How to go about this with quantum expresso. How to identify the adsorption sites, and are there any models which will give me adsorption sites and also the related energy?

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