How can I calculate adsorption energy of CO on nanoclusters by Dmol3?

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Shideh Ahmadi

Materials studio

Jaafar Jalilian

Dear Shideh,

Generally, for calculating adsorption and intercalation energy, we can use obtained total energy of host and molecule, and then we use theoretical formula for calculating these parameters.

Hamid Hafizi

Ms. Ahmadi This study has been done previously!However, you must extract energy data from outmole page and according to the formula,calculate adsorption energy of CO .

Thanks for reply.

I considered the energy value from outmole page but the calculation did not agreement with other theoretical results.

You investigated this interaction and get your data!so what do you want?!!

Did it?!

I changed some functional approximation and got results.

Thanks