[Pw_forum] Conceptual question on molecularpdos.x?
rollyng at gmail.com
Sat Jul 30 18:16:55 CEST 2016
I would like to explore the function of molecularpdos.x and I would like
to ask about the concept of the function.
When a molecule is being adsorbed onto a surface via physorprtion or
chemisorption, there are features which should indicate the type of
adsorption that had taken place.
1. The adsorption energy, which can be simiplified as E(ad)=E(surf+mol)
- E(surf) - E(mol).
2. The change to the electronic structure of the molecule after adsorption.
The first part can be determined by "relax" calculation with pw.x to
obtain the optimized structure of the 3 terms on the right-hand side.
The second part I believe the projected DOS of the binding atoms at the
binding site can be calculated with projwfc.x.
My question is on molecularpdos.x, what does it do? and how does it
differ from projwfc.x?
Is the entire adsorbate (molecule) projected onto the whole system
(surface + molecule)? or the other way round? Why?
Thanks for your patient.
PhD. Research Fellow,
Dept. of Physics & Materials Science,
City University of Hong Kong
Tel: +852 3442 4000
Fax: +852 3442 0538
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