Dear users!
I’m very interested in the calculations of MoS2 systems with lammps. But within lammps there are no files with potential of interaction between Mo atoms and S atoms. Does anybody have parametrizations for these elements?
Thanks a lot!
Dmitry,
You need to tell people what type of classical potential you are
looking for. LAMMPS is not a database of potentials and keeps no track
of the latest developments in that sense.
Reference papers are ultimately your best friends.
Carlos
Dear users!
My previous question was a little bit incorrect. I’m interested in the Tersoff potential for interaction between Mo and S atoms. Does anybody know where or how can I get it?
Thanks a lot!
Literature? Try Web os Science of SciFinder.
Cheers,
Ray
Pardon me, I meant to type Web *of* science *or* SciFinder.
Ray
Dmitry,
In the link below a Tersoff potential was used to study
nano-indentation of MoS2 monolayers. See supplementary information.
The paper comes from a group where they know what they are doing. The
PI is the developer of Atomeye among other things.
DOI: 10.1038/NPHOTON.2012.285
Carlos