CHEMISORPTION OF HYDROGEN ON A GRAPHITE SURFACE, A DFT-THERMODYNAMIC STUDY
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Anonymous said…
Quite interesting work!
Have you proved this approach using another package?
Regards
Anonymous said…
Hello, I am Guillermo Carbajal Franco.
Thank you for stopping by!
In regard to your question, we only used DMol3 for the modeling due to the high number of atoms and the calculations we are performing. We now have information about the electron density, the density of states and some related properties. We are also now including a Ni atom for comparison of the energies and structures, and analyzing its electronic interaction with the graphite and hydrogen species. We are considering the use of CASTEP to run and compare some results.
Best regards!
Anonymous said…
It sounds great! CASTEP is a good choice to generate new data about it.
Comments
Have you proved this approach using another package?
Regards
Thank you for stopping by!
In regard to your question, we only used DMol3 for the modeling due to the high number of atoms and the calculations we are performing. We now have information about the electron density, the density of states and some related properties. We are also now including a Ni atom for comparison of the energies and structures, and analyzing its electronic interaction with the graphite and hydrogen species. We are considering the use of CASTEP to run and compare some results.
Best regards!
Cheers!