QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: sweta on April 21, 2014, 08:16

Title: whether the shape of electrodes effects transport properties of two probe system
Post by: sweta on April 21, 2014, 08:16

Hello all,

In the ATK tutorial of molecular devices dithiol benzene (DTB) molecule contact with two gold (111) surfaces. Also in other articles like
Z.Y. Li, D. S. Kosov, J. Phys. Chem B 110 (2006) 19116-19120, thiol group attached gold (111) surface.

I want to know whether the shape of electrodes influences the transport behavior of the devices. If yes, then why (111) surfaces is always preferable than other electrode shapes????
Kindly help!!

Thanks & Regards,
Sweta

Title: Re: whether the shape of electrodes effects transport properties of two probe system
Post by: kstokbro on April 21, 2014, 21:51

Yes, the electrodes has an effect.
I guess (111) surfaces are often used because this is the surface used in most experimental studies

Title: Re: whether the shape of electrodes effects transport properties of two probe system
Post by: Umberto Martinez on April 23, 2014, 09:39

Also, be aware that you can easily build any other kind of electrode shape or structure with the Builder :)
something like this for example (EDIT) http://dx.doi.org/10.1063/1.1993558 (http://dx.doi.org/10.1063/1.1993558)

Title: Re: whether the shape of electrodes effects transport properties of two probe system
Post by: sweta on April 24, 2014, 09:33

Thanks Stokbro & Martinez :)

When I go through the link http://dx.doi.org/10.1063/1.1993558 It asks me for login password. I don't have the login password. May you please give me the login password of the link.

Further, Is there any paper in the literature which can help me to understand how the shape of electrodes effects the transport properties of molecular devices.

EDIT: fixed the link

Title: Re: whether the shape of electrodes effects transport properties of two probe system
Post by: Anders Blom on April 25, 2014, 21:09

Should be http://dx.doi.org/10.1063/1.1993558