I want to make crystal structure that is absorbing NO2 gas. while absorbing NO2 gas, it will not interact with the crystal and the crystal structure also remains same. Please kindly suggest me how to make such structures?
Dibya Prakash Rai
U need to do literature survey. As Prof. Towe sugested for Zeolites. Just make a super cell of Zeolites and add molecule of NO2 on top of it. Runscf and check the minimum energy compare with different structures which ever is minimum that is favourable.
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