Computational Lab 2

Calculation of Pd@Pt core-shell nano particle.

One way to change the reactivity of a metal is to make it an alloy. One particular interesting way to make an alloy is to make the shell of a nanoparticle a different element than its core.
In this part, you will create a particle that has a Pd core and a Pt shell. The files are located in /home/fri/lab_files_2022/lab2/pdpt.
Copy the directory to your ~/lab2 direcotry. The files are set up for you. You only need to change the job name and submit the job.
This particle has 6 Pd atoms and 32 Pt atoms as shown in the POSCAR:
This is what this Pd@Pt core-shell particle looks like: (this image is interactive as well!)