Dear Sergio, quite interesting work. I am always confused with the kJ/mol units. What is the factor to obtain eV/atom, in the case of the energy barriers of Fig. 3 ?
OK. That is the conversion factor from eV to kJ/mol. Maybe my question was not correct. These are total energies of the full slab, not divided by either the number of atoms in the slab or by the number of surface atoms, right? Then, how many formula units per layer do the supercells have? I mean,
Ok...now I understand your question. The calculated energy barriers are per formula unit. That means if you want to have these energies per atom, then you must divide them per 2. Thanks for your very good question Eduardo, because indeed these are relative energies per formula unit. If you want more details about the computational methodology used for the transition state calculations, so you can read our paper https://pubs.rsc.org/en/content/articlehtml/2019/na/c8na00155c
Have you proved this approach using the Wulff construction for nanoparticles?
We want to model needle and cross-linked ZnO structures because we have synthesized such structures (https://doi.org/10.1016/j.mssp.2019.104888).
Regards
Sergio said…
Dear Hugo, thanks for your comment. I have not tried the Wulff construction model since I am working at nanofilms at the moment, but in near future I would like to try this model in order to explore the stability order of crystal planes on nanocrystals, but after analysing the 1D periodicity.
Comments
https://e-cpm2020.blogspot.com/2020/08/poster-70.html
Have you proved this approach using the Wulff construction for nanoparticles?
We want to model needle and cross-linked ZnO structures because we have synthesized such structures (https://doi.org/10.1016/j.mssp.2019.104888).
Regards