Dear Siesta users,
I have a problem on how it is defined the
chemical potential of nitrogen if I use NH3. It is correct to estimate it in
this way:
Energy(NH3) = u(N) + 3u(H)
-Energy(NH3) is the total energy of NH3
-u(H) is the chemcial potential of H, for which I have used H2 to calculate it
u(H) = E(H2)/2
-u(N) is the chemical potential of nitrogen.
It is expected that if I increase the size of the molecule, the u(N) will be
larger? For example if I use pyridinde, the u(N) will be larger than that in
NH3?
Thanks in advance.
Have a nice weekend.
Best regards,
pablo
