The REBO-LJ potential for Mo-S systems

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Potential form

This is a potential developed by Liang et al. specifically for Mo-S systems.

Parameters

Check the literature.

Potential file format

The potential file for this potential model reads

   rebo_mos2
   # Nothing here, because this is a special potential model and 
   # the parameters are thus hard coded

Tips

  • When preparing the xyz.in file, one has to define Mo atoms as type 0 and S atoms as type 1.