[Pw_forum] binding energy for water adsorption at certain surface

[vega lew]

Dear sir,

Thank you very much for your reply.
It's very kind of you to point out my misunderstanding on calculation of
binding energy.
Now, my work seems to be further improved. Thank you again.

vega

On Wed, Nov 26, 2008 at 7:31 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:

> vega lew wrote:
>
> > I want to calculate the binding energy for water adsorption at certain
> > surface.
>
> binding energy = E(water+surface)-E(surface)-E(water).
> All energies should be calculated with the same cell,
> cutoff, k-points, at the equilibrium geometry of the
> respective system, i.e. E(water) for an isolated water
> molecule, not the water molecule in the geometry after
> adsorption
>
> Paolo
> --
> Paolo Giannozzi, Democritos and University of Udine, Italy
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-- 
==================================================================================
Vega Lew ( weijia liu)
PH.D Candidate in Chemical Engineering
State Key Laboratory of Materials-oriented Chemical Engineering
College of Chemistry and Chemical Engineering
Nanjing University of Technology, 210009, Nanjing, Jiangsu, China
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Email: vegalew at gmail.com
Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing,
Jiangsu, China
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