[Pw_forum] CO2 adsorption on Au-25 nano cluster

Narendranath Ghosh ghosh.naren13 at gmail.com
Sun Jul 31 07:15:22 CEST 2016

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

                          2. I use DFT-D2 dispersion correction for
physisorption case.

please suggests any idea ......

*Narendra Nath Ghosh*

*Research Associate*

*University of Gour Banga*


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