[QE-users] Creating Supercell with specific Termination

[Omer Mutasim]

Dear all



I’m trying to reproduce the adsorption energy for Ni5P4- 001(C-terminated) mentioned in this paper( Catalytically Active Sites on Ni5P4 for Efficient Hydrogen Evolution Reaction From Atomic Scale Calculation ) but the author didn’t specifically mentioned how many layers they used for this one.
I need to create C- terminated surface How to do it ? Should i consider the supercell from bottom to C only ? Given that it’s only half of the unit cell (Ni5P4) ?, it worth noting that in the Ni5P4 unit cell , the upper half of unit cell is the same as the lower one , but rotated by 180 degree. For this unit cell, Is it possible  to consider only Half unit cell ? Did the author or considered 0.5 or 1.5 of lattice parameter (c)
Attached is image for unit cell along 001 plane with different terminations.The link below for the paper.

Catalytically Active Sites on Ni5P4 for Efficient Hydrogen Evolution Reaction From Atomic Scale Calculation 
  
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Catalytically Active Sites on Ni5P4 for Efficient Hydrogen Evolution Reaction From Atomic Scale Calculation
 
Ni5P4 has received considerable attention recently as a potentially viable substitute for Pt as the cathode material for catalytic water splitting. The current investigation focuses on theoretical understandings of the characteristics of active sites
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