[lammps-users] Tersoff and SW potentials for silicon, hydrogen and halogens

Hello there,

I want to use LAMMPS for MD simulation of silicane (silicene with H-atoms on surface) and JAnus silicenes (silicene with halogen atoms on surface). Where can I get Tersoff and SW potentials to use? There doesn’t seem to be SiH.sw or any Si(halogen).sw in the potentials folder. Neither tersoff potentials for these atoms’ interactions.

John Conrad

The first place to look for potentials is the published literature to see what people have used that studied similar systems. Those should provide references where you can look up the parameters to use.