Author Topic: Optimizing the molecular junction  (Read 2492 times)

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Offline huixiaodemao0712

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Optimizing the molecular junction
« on: November 18, 2013, 05:53 »
Hi,

I have successfully constructed a molecular junction following the tutorial 'Building a molecular junction: Au-DTB-Au' step by step and the junction is similar to the picture.Before the calculations,how can I optimize the junction?


The more detail,the better because I major on experiments and know little about calculation.My version is 13.8.

Thank you !

                                                                                        Linda Wang

Offline kstokbro

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Re: Optimizing the molecular junction
« Reply #1 on: November 24, 2013, 23:23 »
I recommend that you change it into a bulk system, fix the equivalent electrode atoms and relax the rest.
Check forinstance:
http://www.quantumwise.com/documents/tutorials/latest/Fe-MgO-Fe/index.html/chap.mgo.relax.html#chap.mgo.relax.define