QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: ramkrishna on September 27, 2012, 16:32
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Dear Sir,
I want to know one thing. In case of buckled/ twisted/ strained/ Nanosheet with a hole/ defect/ doped, these kind of systems, does extended huckel method/ slater-coster method can provide good accuracy in results?
Regards
Ramkrishna
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Normally yes. As I like to say, the effects you see from these types of changes to graphene (and nanotubes) are not so much due to the chemistry but rather the geometry. And the tight-binding models capture these things well, because they keep track of the bond order (atoms on the edge vs in the middle, and thus around holes too) and effects of distance between atoms.
The tight-binding models are however short-ranged, so the twisting is a case to be careful about in case there are long-range correlations.
And of course, as always, what you mean by "good accuracy" is your own responsibility :)
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Dear Sir,
Thank you :) It was disturbing my mind for last few days. :)
Regards
Ramkrishna