(100)(2x1) rconstructed Diamond Surface

[j.mcghee]

I am trying to model the reconstructed (100)(2x1) diamond surface. When I use the surface cleave tool it gives me a (1x1) construction.

Is there a way to get the (2x1) reconstructed surface from the way that I set up the diamond lattice in builder, or is there a way just to create a bond between the required Carbon atoms at the surface from the (1x1) configuration?

Thanks

[Petr Khomyakov]

When you cleave the surface in the Builder plugin (Cleave), the second step of cleaving is 'Define surface lattice'. This is where you can define the 2x1 surface unit cell of your interest, specifying v1 and v2 lattice vectors of this unit cell accordingly.

[j.mcghee]

Hi Petr,

Thank you for your fast reply.

I have tried what you have said but I am not getting the correct structure.

In the attachment you will see the model that I made. I have highlighted the two carbons I need to be bonded to one another in the image that would create the (2x1) reconstructed surface of (100)Diamond

[Petr Khomyakov]

This is what the 001 surface looks like from the top. The 2x1 reconstruction corresponds to the rectangular 2x1 surface unit cell. The surface layers need to be optimized to allow the surface atoms to relax, so that you will have some of the atoms closer to each other than in the original, unrelaxed structure, but VNL may not show the bonds because there is a cutoff value that is set for bond length in visualization settings.

[Anders Blom]

I recommend this tutorial: http://quantumwise.com/support/tutorials/item/507-reconstruction-of-the-si-100-surface-a-geometry-optimization-study-with-atk