How to add atoms only on the surface of the crystal?

[Jakub Sitek]

I'm trying to model the surface reconstruction of crystal in VESTA. The starting point was a germanium .cif file, from which I created a supercell. Now I want to add other atoms on the surface, bonded to the supercell. If I just edit the cell and add another atom, it will still appear everywhere in the supercell, not only on the surface (exemplary image attached). I couldn't find the way to break the symmetry in the supercell. Do you have any ideas how to do it, besides manually deleting each of the unwanted atoms?

[Muthu V]

first try to remove all symmetry by commend option "Remove Symmetry " in Cell card . press ctrl+E goto cell card adn search there the option  "Remove Symmetry under Latter parameters,

Sender notified by Mailtrack 14.06.18, 09:44:02

On Wed, Jun 13, 2018 at 11:09 PM Jakub Sitek <jakub....@gmail.com> wrote:

I'm trying to model the surface reconstruction of crystal in VESTA. The starting point was a germanium .cif file, from which I created a supercell. Now I want to add other atoms on the surface, bonded to the supercell. If I just edit the cell and add another atom, it will still appear everywhere in the supercell, not only on the surface (exemplary image attached). I couldn't find the way to break the symmetry in the supercell. Do you have any ideas how to do it, besides manually deleting each of the unwanted atoms?

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[Jakub Sitek]

Thank you for the answer. I already did that, but it removes the symmetry within a single crystal cell. The symmetry between cells in the supercell are still present - so if I add/change/remove one atom in the cell, the modification appears everywhere in the supercell

[Jakub Sitek]

Another option I figured out is to create a new crystal cell which comprises all the atoms I need, however, it's going to be quite big (20 cells, I think). Is it the only option?

[K K Sram]

did you find the answer how to do it?

[Wei Xie]

Click "Edit ->Edit Data->Phase…->Import” to import a new file in .xyz, .mol or any supported molecular format that contains the cartesian coordinate of the adatom(s) you want to add.  Adjust the position and orientation of this added layer with respect to the Germanium slab’s periodic unit cell.

Hope this helps,

Wei