Hi,
I got a formula for formation energy as
Ef=(Et1+E2)-(Et2+E1)
where Et2 is the total energy of perfect CNR, Et1 is the total
energy of CNR with substitutional nitrogen atoms, E1 and E2
are the energies of single free nitrogen and carbon atom,
respectively.
This is the formula for substitutional impurity.
These are my queries?
?Kindly help
If we functionalise graphene rather than substitution then can we use the same formula or not?
If your answer is yes,should we optimize the functional molecule for total energy calculation in Molecular configuration or Bulk Configuration
Because Graphene will be optimized in Bulk configuration.But the functionalising molecule will be in molecular configuration thats why I am confused.So individual molecules or atoms(whatever it may be) should be optimized in Bulk or molecular configuration.
I am eagerly waiting sir.
Thanks in advance
