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General Questions and Answers / Re: Build silicene nanoribbons
« on: April 1, 2015, 11:16 »
Alternatively you can use the nanoribbon plugin tool:
Open the builder and ”add-> From Plugin->nanoribbon”.
Change the elements to Si instead of C.
Change the bond length to 2.2286 Å.
Choose the desired edge (zigzag or armchair) and width.
Click Build.
The most stable configuration of Silicene is not planar but is buckling – e.g. every other atoms is displaced in the out-of-plane direction.
For small ribbons you can impose the buckling by marking every other atom (All atoms of type A for instance) and use “Coordinate Tools-> Translate” to displace them 0.44 Å in the out-of-plane direction.
Alternatively you can click the rattle tool a few times and perform a relaxation as discussed in the tutorial on bulk silicene:
https://docs.quantumatk.com/tutorials/opening_a_band_gap/opening_a_band_gap.html
Edit: Updated link
Open the builder and ”add-> From Plugin->nanoribbon”.
Change the elements to Si instead of C.
Change the bond length to 2.2286 Å.
Choose the desired edge (zigzag or armchair) and width.
Click Build.
The most stable configuration of Silicene is not planar but is buckling – e.g. every other atoms is displaced in the out-of-plane direction.
For small ribbons you can impose the buckling by marking every other atom (All atoms of type A for instance) and use “Coordinate Tools-> Translate” to displace them 0.44 Å in the out-of-plane direction.
Alternatively you can click the rattle tool a few times and perform a relaxation as discussed in the tutorial on bulk silicene:
https://docs.quantumatk.com/tutorials/opening_a_band_gap/opening_a_band_gap.html
Edit: Updated link