QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: cz on November 29, 2014, 07:18

Title: How to check the contributions of σ and π components for total transmission
Post by: cz on November 29, 2014, 07:18

Dear all,

I would like to see the contributions of σ and π components for the total transmission, as did in the article 'Quantum Interference in Acyclic Systems: Conductance of Cross-Conjugated Molecules' (J. Am. Chem. Soc., 2008, 130 (51), pp 17301–17308, DOI: 10.1021/ja8044053) for example.

Attached is Fig.3 (a) in the article. By plotting transmission of σ and π components, it is clear that the zero-bias transport of the metal-molecule-metal junction is dominated by the σ system.

My question is how to analyze transmission like that in ATK?

Any help would be appreciated. If there are some explanations in tutorial, please let me know, I can not find it anywhere.

Thank you.  :)

Title: Re: How to check the contributions of σ and π components for total transmission
Post by: zh on November 30, 2014, 06:52

From the analysis of the transmission eigenvalues and Eigenstates, you can get the contributions from different components. In particular, if the conductor object in the centre region is planar, the sigma and pi components  can be extracted separately because they aren't hybridized and they have strikingly different characters in the transmission eigenstates.
http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.transmissioneigenstate.html
http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.transmissioneigenvalues.html

Title: Re: How to check the contributions of σ and π components for total transmission
Post by: cz on December 2, 2014, 01:13

Thank you for your reply. :)