[Pw_forum] How to calculate the adsorption energy of ion (charged particle) on the surface of semiconductor?

[Mahmoud Payami Shabestari]

Dear Yavar,

take a look at the following link of a post from Paolo:

http://www.democritos.it/pipermail/pw_forum/2007-January/005694.html

mahmoud

-----Original Message-----

From: yavar pour azar <pourazar2012 at gmail.com>

To: PWSCF Forum <pw_forum at pwscf.org>

Date: Mon, 17 Sep 2012 11:58:29 +0430

Subject: [Pw_forum] How to calculate the adsorption energy of ion (charged 
particle) on the surface of semiconductor?



Dear QE users

I want to calculate adsorption energy and structural parameters for the 
adsorption of  some ions on the surface of semiconductor,
is this similar to calculation of neutral particle or other procedure is 
required?

 
I would be appreciate if anyone refer me to detailed reference to do this.


Thanks in advance



-----------------------------------------

Yavar Taghipour Azar
Physics Group, AEOI
 Tehran, Iran
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