[Wien] The crystal structure of nanoparticle structure

[Peter Blaha]

Start with fcc Pd unit cell.

x supercell    (2x2x2, P, add vacuum (eg. 5 bohr, no repetition) in all 
3 directions.

This produces a 32 atom cluster.

Now edit the struct file and delete 18 atoms, all those which have a x,y 
or z position of larger than 0.5.

Run nn and sgroup and accept the structures. It has 2 inequivalent atoms 
with 48 symmetry operations.



Am 24.05.2022 um 09:06 schrieb Algerian Researcher:
> Hello wien users
> I want to simulate the nanoparticle structure of Palladium in fcc 
> structure.
> To model the smallest particle with cubic shape we use the unit cell  
> with 14 atoms as mentioned in the article.
>
> How to do that in wie2k
>
> https://www.researchgate.net/publication/224621006_AB_initio_calculation_for_magnetism_of_Pd_nanoparticles
>
>
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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.blaha at tuwien.ac.at           
WWW:http://www.imc.tuwien.ac.at       WIEN2k:http://www.wien2k.at
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