[Pw_forum] Dissociation on metallic surface

[Vincenzo Verdolino]

Dear Giuseppe,

Thank you for the interesting hint. I will definitely give it a try

I will keep you posted

Thanks a lot

Vincenzo

Inviato da iPhone

> Il giorno 28 feb 2017, alle ore 13:41, Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it> ha scritto:
> 
> 
> Dear Vincenzo
> Sorry for the late answer. The question is so open that I would say "do it as you wrote it". I'm not an expert of applied electric fields, so I can 
> only suggest you try to perform NEB by using the new esm implementation of open boundary conditions. With esm_bc='bc3' you sandwich your slab in a 
> metal-slab-vacuum system and you can indicate a target for the Fermi level of the system. The chemical potential of electrons and the DOS will define 
> the total charge of the system, and you can simulate charge accumulation or charge depletion at the electrode surface. With esm_bc='bc2' you apply a 
> given external field between two metal electrodes and polarize your slab. I've found this recent interesting paper in which the authors use esm to 
> model surface chemistry processes
> J. Phys. Chem. C 2016, 120, 13485
> HTH
> Giuseppe
> 
>> On Sunday, February 26, 2017 07:58:41 PM Vincenzo Verdolino wrote:
>> Dear community,
>> 
>> I would like to study the molecular dissociation of a biatomic system on a metallic surface through NEB theory under the effect of external electric
>> field
>> 
>> What would be your best approach?
>> 
>> Sorry for the very open question but we could go in details while discussing
>> 
>> Thank you all and best regards
>> 
>> Vincenzo Verdolino
>> 
>> 
>> 
>> 
>> Vincenzo Verdolino, PhD
>> Computer Science Department,
>> Università della Svizzera italiana - ETH
>> Via Giuseppe Buffi 13, Lugano 6900
>> Switzerland
>> Phone: +41 58 666  48 11
>> Skype: vincenzo.verdolino
>> e-mail: verdoliv at chem.phys.ethz.ch <mailto:verdoliv at chem.phys.ethz.ch>  vincenzo.verdolino at gmail.com <mailto:vincenzo.verdolino at gmail.com>
>> website: www.gpv-ar.com <http://www.gpv-ar.com/>
> 
> ********************************************************
> - Article premier - Les hommes naissent et demeurent
> libres et égaux en droits. Les distinctions sociales
> ne peuvent être fondées que sur l'utilité commune
> - Article 2 - Le but de toute association politique
> est la conservation des droits naturels et 
> imprescriptibles de l'homme. Ces droits sont la liberté,
> la propriété, la sûreté et la résistance à l'oppression.
> ********************************************************
> 
>   Giuseppe Mattioli                            
>   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
>   v. Salaria Km 29,300 - C.P. 10                
>   I 00015 - Monterotondo Stazione (RM), Italy    
>   Tel + 39 06 90672342 - Fax +39 06 90672316    
>   E-mail: <giuseppe.mattioli at ism.cnr.it>
>   http://www.ism.cnr.it/en/staff/giuseppe-mattioli/
>   ResearcherID: F-6308-2012
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum