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[lammps-users] Structure of AIREBO potential
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[lammps-users] Structure of AIREBO potential


From: Huang <nongyanhuang@...223...>
Date: Thu, 17 Aug 2017 18:16:46 +0800 (CST)

Hi all,
Recently, I'm trying to implement the Interlayer Potential for Graphene/h‑BN Heterostructures (Leven, I.; Maaravi, T.; Azuri, I.; Kronik, L.; Hod, O. J Chem Theory Comput 2016, 12, 2896-905.) into LAMMPS. 
Because this potential is dependent on the local normals, I need to include all pairs to calculate them, which is similar to many-body potentials. Since the geometry of graphene and hexagonal boron nitride (h-BN) is quite similar, I think a potential similar to airebo potential may work for this potential. 
Basically, what I want to do is to replace the LJ potential in present AIREBO potential with the interlayer potential for Graphene/h‑BN. The difference is that there are four atom types in the new potential (C,H,B,N) instead of two (C and H). To my limited knowledge about AIREBO potential, I'm not sure whether the structure of AIREBO potential can be extended for more atoms types. Does any one know about it? 
Thank you in advance!

Best,
Huang