turbostratic (dis)order in carbon

rowlesmr

Hi all

I have a question which I think steps across nanoparticle generation and stacking layer generation.

We're looking at the graphitisation of various carbons. What we'd like to be able to do is to simulate turbostratic graphite, where we limit the extent of each graphene layer in the ab plane to some length La, and have these stacked up (with (refineable?) random rotations, translations, and separations) to give a hexagonal prism of height Lc (and diameter La).

Is such a thing possible in Topas? I think that I basically want to reproduce [1,2] so I can properly worry about instrumental effects.

1. Shi, H., Reimers, J. N. & Dahn, J. R. (1993). J. Appl. Crystallogr. 26, 827-836.
2. Tsui, L.-k. & Garzon, F. (2017). J. Appl. Crystallogr. 50, 1830-1833.

Thanks

Matthew

johnsoevans

Matthew, I don't think you can do rotations directly (unless Alan has put something new in). I think you'd have to define multiple rotated layers to approximate.