[Pw_forum] Regarding adsorption of metal atoms in graphene

Mansoureh Pashangpour mansourehp at gmail.com
Thu Jan 7 11:00:37 CET 2016

Dear S. Appalakondaiah,
Ok. you must construct a suitable super cell for this simulation. you have
cell parameters from previous so for example if you need a super cell 4
times larger than fist cell, first put for celdem(1) with 4*a and celdem(3)
with c/(4*a), then change number of atoms to 16*2 atoms. you need larger
values for Ecuts. decrease  kpoint with 1/4 times. you must define position
of C atoms for this super cell. you have  x,y,0 for 2 atoms cell , find x/4
 and y/4  and shift them by 0.25 in x and y directions to obtain all 16
position. then put the metal atom above this unit cell. once above one C
atom, above hexagon, above C-C bond , relax and compare the total energy of
this systems.
M. Pashangpour
Ph. D of physics, IIAU, Tehran, Iran

On Thu, Jan 7, 2016 at 12:12 PM, Kondaiah Samudrala <konda.physics at gmail.com
> wrote:

> 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 system".
> Here my confusion is only one thing
> 1. Shall I replace one carbon atom with my metal atom and need to relax??
>      or
> 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
> Researcher
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