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QuantumATK => General Questions and Answers => Topic started by: marmotte on May 28, 2014, 13:39

Title: Nanowires between two electrodes
Post by: marmotte on May 28, 2014, 13:39

Dear all, Actually I need your help on how to build a molecular junction from a nanowire ? I need to put a nanowire between two Au-electrodes, in order to calculate it I-V. Please show me if there is already tutorials on that. Thank you

Title: Re: Nanowires between two electrodes
Post by: Umberto Martinez on June 4, 2014, 09:21

Hello,
once that you have the Au surface and the nanowire,
you can use the Bulk Tools>Merge cells to add the nanowire structure to the your surface and then do the same with the second surface/electrode.

you will probably have to adjust a little bit the structure.
Also be sure that the C axis is perpendicular to the surfaces and parallel to the wire axis (or perpendicular, depending on what you want to do)

you can also follow this tutorial and use the nanowire instead of the benzene molecule
http://quantumwise.com/publications/tutorials/builder/172-building-a-molecular-junction-au-dtb-au