Tersoff and SW potentials for silicon, hydrogen and halogens

LAMMPS
1

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.

2

Please do not post the same question both on the mailing list and the forum. That is redundant. The mailing list is mirrored in the forum. So pick of the two which you prefer and stick with it.

Thanks in advance for your cooperation.

3

hello,

Mister have you found any SW AND EDIP potentials for SiH.

B Regards

4

Generally speaking, this forum is not the best place to find force fields, because the chance you meet someone happened to worked with the same force field is low (unless it’s very popular). You should go to search the literature. Some random searching in google scholar gives me these results: (disclaimer: I have not used any of them, and I don’t know if they can be directly used in LAMMPS, or if they are suitable for your need. You need to read the papers and do the validation by yourself.)

https://journals.aps.org/prb/abstract/10.1103/PhysRevB.57.13295

https://pubs.aip.org/aip/jap/article/115/5/054902/373968

https://www.sciencedirect.com/science/article/pii/S0039602897007395