#================================================================= Nanoparticles (NPs) ===========================================================#
To evaluate the dissolution of the less coordinated atoms on nanoparticles (neighbors <= 6), eight nanoparticles have been considered.
-->Each NP is located in a folder called: /npSIZEnm (SIZE = 1.80, 2.20, 2.48, 2.90, 3.17, 3.60, 4.14, or 5.25).
-->Each /npSIZEenm folder has nine additional folders with the molar fraction of the protective atom, here called /au## 
   (## = 10, 15, 20, 25, 30, 35, 40, 45, or 50). 
   For example (nanoparticles with a diameter equal to 2.90nm and 10% of protective atoms): /np2.90nm/au10
-->Each /au## folder has 500 folders with the input and output files of the random structures and the databases pre and post-dissolution. 
   1. The input and output files are called: "startNP%%.traj" and "endNP%%.traj", %% corresponds to the nanoparticle 
   number, going from 0, 1, 2, ... to 499
   2. The databases are called: "au&&start.db" and "au&&end.db", && corresponds to the molar fraction of protective atoms. 
   For example, to see the input and output for one of the nanoparticles with a diameter equal to 2.90nm 
   and 10% of protective atoms, type: 'ase gui /np2.90nm/au10/n_0/startNP0.traj' or 'ase gui /np2.90nm/au10/n_0/endNP0.traj'

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The scripts to generate the random nanoparticles, databases, and evaluate the dissolution at a given molar fraction of 
protective material are called "makeNPs.py" and "auFIXED.py"
-->For example, to generate random structures and evaluate the dissolution of a nanoparticle with a diameter equal to 2.90nm and 
   10% of protective material, go to the following path: /np2.90nm/au10/ and run the makeNPs.py script

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The scripts to generate the corresponding databases with the dissolution percentage and the percentage of atoms at the surface post-dissolution are 
inside of each /npSIZEnm folder and are called as "getDISSdata.py" and "getSURFdata.py". 
-->The scripts to generate Fig3, Fig4, FigS2, and FigS3 are located in the following path: /nanoparticles_PdAu

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To reproduce the same Fig1, Fig2, Fig3, FigS1, and FigS2 reported in the manuscript and ESI, extra files are provided in the /Figure folder 

#================================================================ IMPORTANT ======================================================================#
In ASE, to set up a Wulff construction, the surface energies should be specified in units of energy per area (Here, we used the same surface 
energy for the considered facets/surfaces: 1.0 Jm-2). 
If you wish you can calculate the surface energy for each surface or use the energies reported in the literature.                       
For instance, you can use the surface energies reported in the following papers:
1. L. Kabalan, I. Kowalec, C. R. A. Catlow, and A. J. Longdail, Phys. Chem. Chem. Phys., 2021, 23, 14649–14661, https://doi.org/10.1039/D1CP01602D
2. Tran, R., Xu, Z., Radhakrishnan, B. et al. Sci Data 3, 160080 (2016). https://doi.org/10.1038/sdata.2016.80
To verify that the surface energies reported in these papers did not change the shape and size of the nanoparticles considered 
in this study, we regenerated the nanoparticles with the surface energies reported in Catlow's paper, we did not see any change in the shape and 
size of the nanoparticles when we considered the (100) and (111) facets (small changes in the size could be seen with bigger diameters; D > 10nm).
When we considered the (100), (110), and (111) facets, we saw small changes in the size of the nanoparticles when the number of atoms in the NP is
bigger than 400 atoms. However, this does not affect our model since with our model we are always removing atoms with a coordination 
number <= 6 and in the end, we will get a dissolution percentage. This is the main reason why we used 1.0 Jm-2 as surface energy for the 
facets/surfaces considered in this study.
The regenerated nanoparticles with surface energies from Catlow's paper are in the following paths:
--> /test_surface_energy/111_100
--> /test_surface_energy/111_100_110/
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