Dear all, Primary, I am struggling to make direct substitute of a transition metal to graphene 2D mono layer (in different concentration levels with 4X4X1 super cell). Precisely, except from single atom substitution, all the other output file changes their symmetry from hexagonal structure.
Here, I am confusing that the above effect is mainly from substitution or any other ??? (My supercell calculations with out substitution were successful with hexagonal symmetries) or Shall I go for calculations with non-hexagonal structures of 2D materials+direct substitutions ?? Please help me in this regard. Thanks in advance S. Applakondaiah Researcher SAINT Korea
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