[Pw_forum] enthalpy of adsorbtion of o2 molecule on a ZnO supercell

[mohnish pandey]

Dear Meysam,
                        First you relax the supecell using "relax"
calculation, it will make all the atoms to attain an equilibrium position.
Then  adsorb the atom (make it close enough so that your surface is
interacting with the adorbate) and make the "relaax" calculation again. The
energy that you get from latter step subtract the "former energy of the
supercell+energy of the isolated adsorbate"..This difference should give the
adsorption energy. In fact I have not done any adsorption calculations but
intuitively what I have said seems correct to me.

On Thu, Oct 14, 2010 at 5:08 PM, meysam pazoki
<m_pazoki at physics.sharif.edu>wrote:

> Dear PWSCF users
>
> I want to calculte the enthalpy of adsorbtion of o2 molecule on the surface
> of a ZnO.Can i use variable cell relaxation for the supercell and use the
> enthalpy that printed in output file?
> I can also run a series of scf jobs with different cell volumes,and then
> calculate the pressure of system from E-V diagram and then calculate
> enthalpy by H=E+PV from my data.Is it also true?
>
> Thanks
> Best Regards
> Meysam Pazoki
> SUT
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
Regards,
MOHNISH,
-----------------------------------------------------------------
Mohnish Pandey
Y6927262,5th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
-----------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101014/880f149b/attachment.htm