QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: ramkrishna on March 19, 2012, 15:31
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Dear Sir,
I want to know one thing, in case of graphene sheet the periodicity of the structure is along y direction also with the z, whereas ribbon has only z direction periodicity. In ribbon structure, width (along y direction) has an influence, now my question is, whether in case of sheet, has width any influence or I can set any width for that as it is periodic along y?
In 12.2 beta version the custom builder for graphene ribbon is not working properly. It shows some error for ribbon structure.
Regards
Ramkrishna
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The sheet builder will always build the smallest unit cell for the selected chiral indices. But of course, all the (n,0) and (n,n) cells are equivalent (just repetitions of (1,0) and (1,1)). As always, computing a repeated structure has no real influence on the results except to make the calculations longer and results harder to interpret due to zone folding.
I would say the main purpose of the sheet builder is to quickly generate large surfaces of graphene that you can use to cut out shapes etc.
The Nanosheet builder is quite well tested, so it would be interesting if you could let us know exactly how to make it show error messages, so we can fix it.
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It shows the following massage the in the log:
Traceback (most recent call last):
File "./zipdir/NL/GUI/Core/Runner.py", line 230, in run
File "./zipdir/NL/GUI/Tools/CustomBuilder/Builders/GrapheneRibbonBuilder.py", line 31, in configuration
TypeError: __init__() got an unexpected keyword argument 'dangling_bond_length'
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Ok, we don't really take responsibility for the Custom Builders anymore in 12.2 :) You should use the new Builder, and build the sheet by clicking the Add button, then choose "Add custom" where you find Nanoribbon and Nanosheet. Then you can have all the fun you want with it in the New Builder :)
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Oh! :) thank you, actually, I did not notice that in the new builder. I will use this from now. :)