Dear all
I have calculating CO2 adsorption on Au-25 nano cluster. I
done the following steps.
1. Optimized Au25 cluster
2. Optimized CO2 molecule
3. Adsorbed CO2 at different positions on the cluster.
In the third step 1.Can I allowed to constrain the bottom atoms of the
cluster
2. I use DFT-D2 dispersion correction for
physisorption case.
please suggests any idea ......
*Narendra Nath Ghosh*
*Research Associate*
*University of Gour Banga*
*Malda-732102*
*India*
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