Hello, I am working on Silicon nanoclusters. A nanocluster is not a periodic, so one needs to create artificial periodicity using supercell. I choose say, ibrave = 1 i.e cubic lattice, cell dimensions= 20.00. Could someone guide me how to create a supercell using these parameters? How to give coordinated of a cluster for example Si5 or SiH4? How to specify the vacuum space, Cell length? Could someone give me clear idea about my query? What is the importance of supercell approach? I request someone to give a simple illustartion so that I am able to appreciate the supercell approach in a better way.
Thank You in advance. -- Sapna Bondwal Research Scholar Theoretical Chemistry Lab IIT ROORKEE
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