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General Questions and Answers / Re: How to check the contributions of σ and π components for total transmission
« on: December 2, 2014, 01:13 »
Thank you for your reply. 
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General Questions and Answers / How to check the contributions of σ and π components for total transmission
« 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.
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.
Pages: [1]