[Pw_forum] Regarding adsorption of metal atoms in graphene

Kondaiah Samudrala konda.physics at gmail.com
Thu Jan 7 09:42:00 CET 2016

Dear M. Pashangpour

Thank you very much for the reply.

I did the steps up to the level to super cell of my graphene. Now I am
worrying about the step for  "Finally you add metal atom  to the

Here my confusion is only one thing

1. Shall I replace one carbon atom with my metal atom and need to relax??


2. I directly add  metal atom??? If I add a metal atom to my graphene
sheet directly, how can I choose the position of the metal atom.

Thanks in advance

with best regards

S. Appalakondaiah


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