Hello everyone!

I have built a gold nanoparticle and I want to perform a DFT calculation (geometry optimization) of this nanoparticle in Materials Studio (Dmol3). But, in order to calculate the band structure, I need to set up a PBC first so I need to put my nanoparticle inside a cubic supercell large enough to avoid the interaction between nanopartcles.

How can I apply this cubic supercell as I already have the .xsd structure for my nanoparticle?

Thank you so much for your help!

Regards,

Nuria Aguilar