QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: jai on May 6, 2011, 19:21

Title: Tri-wing graphene nanoribbons
Post by: jai on May 6, 2011, 19:21

Dear all,

is it possible to make tri-wing graphene nanoribbons with ATK-VNL 11.2.2?

Title: Re: Tri-wing graphene nanoribbons
Post by: Anders Blom on May 8, 2011, 05:19

If you mean, if you can simulate the band structure in a similar way as in Nano Letters 10, 494 (2010) (http://pubs.acs.org/doi/full/10.1021/nl903278w), then yes, sure.

Transport simulations would also be possible, as long as the current goes in the "X" direction of the figures in that publication (but in ATK you must use the Z direction).

As for setting the structure up, it shouldn't be terribly difficult using a bit of clever combinations of segments of nanoribbons and the appropriate rotations ;)

Title: Re: Tri-wing graphene nanoribbons
Post by: jai on May 8, 2011, 07:08

Dear sir,

Thank you!

Yes I am asking about the ribbons as published in Nano Lett. 10, 494 (2010).
it means we've to model the wing and linear region separately?
please guide me..

I think it would significantly enhance the capability of ATK-VNL if you could include tri-wing ribbons of graphene and also of various inorganic elements. This will be an attractive feature for next updated version of ATK.

With Best regards!

Title: Re: Tri-wing graphene nanoribbons
Post by: Anders Blom on May 8, 2011, 15:05

There is no need to wait for any new version, it can all be done today. You model the whole system, not the parts separately.