Dear Users,
I am trying to generate the frcmod file for hydrogen terminated boron nitride nanotube. I have got some parameters, such as the Lennard-Jones potentials, the B-N bond parameters, the angle parameters between B-N-B and also the dihedral between them. However, I unable to get the parameters involving hydrogen, such as B-H and N-H bond parameters, B-N-H and N-B-H angle parameters and also the dihedrals involving hydrogen. Can you please suggest some literature where I can get those parameters?
Any suggestion would really be very helpful.
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Received on Wed Dec 22 2021 - 22:00:03 PST
