I am working with 13 atom Icosahedral, Decahedral and Octahedral Ag cluster. I want to replace one/many atoms of Ag structure by some other metals and see what difference it makes in the electronic, magnetic and optical properties.
In the simulation work I used GGA (gradient-corrected functionals ) with PBE (Perdew et al, 1996) as DFT-Exchange co-relation potential. But I am confused whether I should use TS/Grimme Method for DFT-D correction.
I am attaching a paper here who did some work on Ag-13 alloy.
Article Optical and magnetic properties of Cu-doped 13-atom Ag nanoclusters
It depends which systems you want to calculate:
-if you want reaction properties, pathways,etc, you'll defenetly need TS;
- if you need interaction between your clusters or cluster-molecule interaction then you can consider using DFT-D (after doing everything at regular PBE level of theory);
- however, if you need just ground state properties of separate cluster, then you do not need TS defenetely and I don't see a reason for inclusion of VdW interaction in this case.
Hope it helps
Hello Dr. Zherebetskyy
Thank you very much for your response. What I am trying to do actually to analyse the Electronic and Optical Absorption properties and for electronic properties I want to get Binding Energy, Ionization potential, electron affinity and homo-lumo gap to check the stability of the alloy-compound.
At the same time, it wanna get the Magnetic and Optical Abrosption properties. So, now do you think I still need TS correction?
it would be very nice to know your thinking regarding this issue
Regard
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