My Community

Hi all,

We have a surface with some foreign atoms adsorbed on it. Experimentalists claim that the adsorbed atoms leave the surface by charging the system but they are not sure about the mechanism.

We want to see the effects of charging by using DFT.

For this purpose, i have increased the number of electrons by setting NELECT tag. Suppose that my system has 38 electron as seen in OUTCAR (NELECT=38) and i manually entered NELECT=39. By setting this and relaxing the structure, some atoms move and change their adsorption sites.

Are thise effect the right consequence of charging ??

Am I doing right things ??

Any comments ?

Thank you all.


Mehmet Topsakal.

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