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.
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