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Re: Can we determine Electrical Conductivity of Molecules?

Jim Kress
jimkress_35@kressworks.com


On Thu Dec 27 '12 2:52pm, Siddheshwar Chopra wrote
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>Dear Sir,
>I have read in the Firefly manual that we can apply Electric field to any sample. I wish to know what properties we can find by applying this Electric Field? Can I find Electrical Conductivity of molecules?

>Regards,

The simple answer is no, if you are referring to the electrical conductance or conductivity.  If you want to calculate these properties you will need to use a method such as Non-Equilibrium Green's Functions (NEGF).

This method is well described here:

http://www.amazon.com/Lessons-Nanoelectronics-Perspective-Transport-Lecture/dp/9814335282/ref=sr_1_3?ie=UTF8&http://www.amazon.com/Lessons-Nanoelectronics-Perspective-Transport-Lecture/dp/9814335282/ref=sr_1_3?ie=UTF8&qid=135

Sample code as well as classes in the derivation and application of NEGFs can be found at:

https://nanohub.org/




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