unconventional supercell of a surface

[mmg016]

Dear all,

How can I build an unconventional supercell of a crystal surface using VNL Builder. For eg., how can I construct a p(sqrt(3)Xsqrt(3)) unit cell of an Fe(111) surface?

Thanks,
mmg016

[Petr Khomyakov]

You may use a Cleave plugin in the NanoLab Builder, see an axample of using it at https://docs.quantumwise.com/tutorials/ag_au_interface/ag_au_interface.html. You just do cleaving in the (111) direction, and set the surface lattice vectors of interest in that plugin.

[mmg016]

I am using the "surface (cleave)" plugin in the builder. After cleaving in the (111) direction, I can create, for eg., p(2X2) or p(3x4) or any other supercell. How can I create a (sqrt(3)Xsqrt(3)) lattice.

[Petr Khomyakov]

When you cleave the Fe crystal in the (111) direction, the Cleave plugin creates the sqrt(3)xsqrt(3) R structure by default. So, I am not sure I understood your problem. You may see an example of the sqrt(3)xsqrt(3) R unit cell structure in the following paper posted at https://pubs.acs.org/doi/pdf/10.1021/jp0642847.