Placing atoms on a surface

[Louis Fry]

Hi there,

    I am new to VESTA and having played around with it I just want to say great work!

    I wish to find out if it is possible to add 'non-cell' atoms to a cell surface: Say I have a unit cell of fcc-Si (space group 227) and I wish to place Al atoms at certain sites on only the (100) plane, is this possible? I realize I can do this manually as I am preparing input for QE PWSCF but it would be awesome to be able to generate a nice VESTA image of my structure!

Thank you for your time,
Kindest regards,
Louis

[Louis Fry]

Ok I figured it out, one creates a unit cell as normal, then to add arbitrary atoms:

- Create new phase

- Unit cell -> select 'molecule'

- Add desired atoms in 'structure parameters'

- Provide the required displacement that should be in Angstroms, as unit cell params are kept constant at 1 A

Hope this helps someone, wasn't hard to figure out, really sorry if I wasted someone’s time!

Regards,

Louis

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[abed haidar]

I just want to thank you! This is amazing because I thought it was impossible to happen!

[Mai Vuong]

Hello,

I am wondering if I can do the same trick to build an organic molecule from small to big size? What if I don't know the bond distance? 

Thank you very much for your time!!!  

Mai