Unstable Structure Nitrogen-doped Graphene by Using ReaxFF

Dear all,

I simulated graphene (LAGBI) by ReaxFF and saw it had stable structure, but when i replaced some percent (e.g. 10% or fewer) of carbon by nitrogen atoms then graphene structure went to unstable. what reasons may cause it, please help.

Thanks a lot.
Yasti

data.txt (9.74 KB)

input-n.txt (847 Bytes)

If you are certain that the force field you used gave a stable graphene, then you have to make sure that this particular force field has been parameterized for C-N interactions in graphene structure.

Ray

Dear all,

I simulated graphene (LAGBI) by ReaxFF and saw it had stable structure, but
when i replaced some percent (e.g. 10% or fewer) of carbon by nitrogen
atoms then graphene structure went to unstable. what reasons may cause it,

have you considered the fact, that a (neutral) nitrogen atom has one
valence electron more than a carbon atom? i am not at all surprised
that without compensating for that you get an unstable structure.

axel.