Dear siesta users,
I am a little confused about how i must compute
the binding energies between an atom and a nanotube. Lets say that we add a
fluroine atom to a SWCNT:
F+ SWCNT --> F-SWCNT
we can compute the energy change = E(F-SWCNT) - E(F) - E(SWCNT)
however, if one wants to include the BSSE correction, the energy of the tube
E(SWCNT) is strongly affected if we take into account the deformation of the
geometry caused by the new bond.
energy change with BSSE = E(F-SWCNT) - E(F+ basis of SWCNT) - E(SWCNT + BASIS
of F at the geometry of the complex)
Thus after BSSE correction the binding energy can larger than the result
obtained without BSSE correction if the deformation of the tube is strong.
I will appreciate some comments from the siesters... which is the correct
procedure if there is one, and which result is closer to the plane waves ones.
Many thanks.
Regards,
pablo
