Author Topic: electron transfer rate from electrode to the molecule  (Read 4332 times)

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Offline Sabyasachi Sen

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electron transfer rate from electrode to the molecule
« on: October 18, 2013, 08:21 »
Kindly suggest me, how electron transfer rate from a specific electrode to the molecule (usually denoted as gamma) is obtained using ATK?

Offline Anders Blom

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Re: electron transfer rate from electrode to the molecule
« Reply #1 on: October 18, 2013, 18:50 »
Do you mean how it is computed, or if it's possible to extract it from the code?

Offline Sabyasachi Sen

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Re: electron transfer rate from electrode to the molecule
« Reply #2 on: October 19, 2013, 07:48 »
I would like to know how the electron transfer rate would be extracted if I want to estimate it for particular two-probe system.

Offline Anders Blom

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Re: electron transfer rate from electrode to the molecule
« Reply #3 on: October 21, 2013, 05:28 »
Not in any simple way (meaning, ready functionality), but maybe a bit later we can include this functionality. In principle it's probably doable by a script. Keep in mind Gamma is a matrix, so you should also consider how to map that to a rate.

Offline Sabyasachi Sen

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Re: electron transfer rate from electrode to the molecule
« Reply #4 on: October 23, 2013, 08:51 »
Thanks for the reply. I am aware about the mapping of related matrix. Kindly upload the script file so that I can extract it from the relevant .nc file.


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Re: electron transfer rate from electrode to the molecule
« Reply #5 on: October 23, 2013, 21:16 »
No such script exists at this moment, but we'll consider it for the future. Thanks for your interest and feedback - we appreciate suggestions for new features, they are just not always possible to deliver very quickly.