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Author Topic: calculating the conductance of a molecule  (Read 3679 times)

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Offline spin

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calculating the conductance of a molecule
« on: July 9, 2011, 18:51 »
Hi
I am a new user with VNL/ATK, for calculating the conductance of a molecule between 2 probe, what should I do?  ???

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Offline zh

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Re: calculating the conductance of a molecule
« Reply #1 on: July 10, 2011, 10:55 »
Your question is too wide. The best way is to follow the example of Li-H2-Li. (http://quantumwise.com/documents/tutorials/latest/ATKTutorialDevice/index.html/)
This example includes the general steps for the study on the transport properties of a molecule coupled with two metal electrode. The conductance can be obtained from the calculation of transmission coefficient at E=0.
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Offline spin

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Re: calculating the conductance of a molecule
« Reply #2 on: July 13, 2011, 18:26 »
I have calculated the HOMO and LUMO of the attached molecule, please take a look on it and kindly write the values to me, I wanna see that the results that I have calculated is same with yours.
tnx
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