[Pw_forum] pseudo hydrogen of 1.75 charge

[Giuseppe Mattioli]

Sorry, I really don't know. I can only suppose that pseudo-H should be used to saturate dangling bonds in semiconductors, to simulate a bulk 
environment in a cluster or at the bottom layer of a slab. I think you should not use saturation on metal atoms, but I can easily be wrong. Did you 
search the literature? Are there similar systems where pseudo-H atoms have been used to saturate metals?
BR
Giuseppe

On Monday, March 02, 2015 05:13:45 PM Bipul Rakshit wrote:
> dear Giuseppe,
> Thanks for your suggestion. Actually what I understand that for ZnO NW
> (nano-wire) pseudo-H of 1.5 (Zn) and 0.5 (O),  but I have a metal Au, is at
> the top of the ZnO-NW. So for Au, what I need? 0.75 pseudo-H or 1.75?
> 
> thanks
> 
> On Mon, Mar 2, 2015 at 3:09 PM, Giuseppe Mattioli <
> 
> giuseppe.mattioli at ism.cnr.it> wrote:
> > Dear Bipul Rakshit
> > 
> > AFAIK the 0.50 and 1.50 pseudo-H atoms represent the best choice for
> > saturation of II-VI semiconductor dangling bonds. I've used the
> > corresponding vbc norm-conserving pseudopotentials to saturate ZnO clusters
> > with satisfactory results. If you really need a 1.75 H PP, you cannot
> > obtain it by using ld1.x, I suppose. You may try to ask the author of the
> > vbc PPs, who is Paolo Giannozzi, but only if you have *very sound* reasons
> > to use them...:-)
> > 
> > HTH
> > 
> > Giuseppe
> > 
> > On Sunday, March 01, 2015 12:51:33 AM Bipul Rakshit wrote:
> > > Dear PWSCF users,
> > > 
> > > I am doing ZnO nano wire calculation with some metals in interface. I
> > 
> > need
> > 
> > > a pseudo hydrogen of 1.75 charge. In quantum espresso site, pseudo
> > > 
> > > Hydrogen till 1.50 charge is there.
> > > 
> > > So if anybody have it please let me know.
> > 
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********************************************************
- Article premier - Les hommes naissent et demeurent
libres et ègaux en droits. Les distinctions sociales
ne peuvent être fondèes que sur l'utilitè commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et 
imprescriptibles de l'homme. Ces droits sont la libertè,
la propriètè, la sùretè et la rèsistance à l'oppression.
********************************************************

   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10                
   I 00015 - Monterotondo Stazione (RM)          
   Tel + 39 06 90672836 - Fax +39 06 90672316    
   E-mail: <giuseppe.mattioli at ism.cnr.it>
   http://www.ism.cnr.it/english/staff/mattiolig
   ResearcherID: F-6308-2012