[CP2K-user] How to run MC simulation on metal nanoparticles?

[Yike Huang]

Hi, cp2k users and experts,

Recently I read an interesting paper where authors said they find structure 
of oxidized nanoparticle by GEMC, which makes me curious because finding 
"correct" structure of nanoparticle is always a hard task. So I want to 
find structure of oxidized Pt nanoparticle by GEMC too, and to make sure 
whether using this method to find structure is reliable. 
I have read GEMC run_example (water liquid-vapor equilibrium) provided on 
cp2k website, but I am still confused. In example input, topology of H2O 
molecule is clearly defined, all parameters controlling motions can be 
understood with clear physical meaning. However in Pt nanoparticle, I an 
not sure how to set  molecule-kind of parameters (e.g., parameters 
in &MOL_PROBABILITIES and &AVBMC section). Should I assign each Pt atom as 
a "molecule"? But I am not sure at all.
Because I have no clear idea about how to treat atoms that don't reside in 
classical molecule in &MC section, I have no input file to attach.
I think it must be of help if anybody can write a example about how to run 
MC (even not GEMC, traditional is enough) on nanoparticle (any, even a 
2-atom-"metal cluster" is already enough).
Thanks in advance.

Huang Yike, PhD candidate.
Dalian Institute of Chemical Physics, CAS, China.
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