bending the electrode

[anshul12]

Dear atk team,

i want to make design the structure. of conduction of molecular junction . please tell me how  i can band the electrode for more information see the attach file.
                either u send me designed the structure .(see attach file) or send me process step how i can band the electrode.

thanks in advance
                       waiting for reply
 
Moderator edit: Copyrighted material in attachment removed.

[zh]

There are so many theoretical works on the topic in your attached file. Please check the models used in the literature and the physics background of that kind of research topic. The request for designing a specific electrode is not related to the technique support. 

[anshul12]

Dear ATK team ,
 
please clearly mention i can do the bend the electrode or not in atk 12.2.2 .if this yes then tell how i can make the band the electrode

thanks in advance

[Anders Blom]

If you read the article carefully you will realize that the bending of the electrodes is not done in order to change their shape, but to push them close to each other - it's a common technique, break-point junction. The curvature of the electrode on the length scale of the molecule is completely negligible, and you can model the system with a flat surface.

PS: I will remove the article attachment because it is copyrighted material to which you or we do not have redistribution rights. The reference was http://dx.doi.org/10.1126/science.278.5336.252.

[anshul12]

Dear Blom,

please suggested me how can we band the any material ( ex. gold)  in atk 12.2.2 . please proved  some process step for band the material
 and also some question regarding the pythone script .

1. no one pythone script ( made in atk 10 version) not open in vnl , suggest me how i can open in atk12.2.2 .
       atk 10. versio pythone script opening in 1tk 12.2.2( editor option ) but when i click on arrow in bottom side -right side select the builder  produce the error please reply me ASAP

THANK IN ADVANCE
                               WAINTING FOR REPLY FROM YOUR END

[Anders Blom]

Old scripts are more or less compatible, but if they are not it's probably just a small thing. The error message that (usually) appears is key to solving it, so you need to attach it.

I have no idea why or how you would bend an electrode.

[anshul12]

Dear Blom ,

it means that  is it not possible the band the material in atk 12.2.2 .if it is possible suggested me hoe we can do in atk 12.2.2

[Anders Blom]

You can create any configuration you want by just providing the atomic positions. The bigger question is if it makes sense. And, for device calculations, you still need to remain within the general constraints, that the problem is separable, meaning that plane spanned by the A/B unit vectors of the electrode cell is perpendicular to C, the transport direction.

[anshul12]

DEAR  blom ,

please send me process step by step

1. select the gold from database
2. then, repeat in c-direction
                       after that what i can do.for band the material.

[Anders Blom]

I don't have any idea how to bend gold in a way that makes sense for these simulations.

[anshul12]

dear Blom,

except these process step, any way for band the material( except the gold material( choose other material boron , arsenic, Si) .otherwise atk 12.2.2 can not handle the band  any material feature

                               please give me responsible and satisfaction answer
waiting for your reply

[zh]

In the manual, there are some examples to twist or wrap the graphene nanoribbons and sheet:
http://quantumwise.com/documents/tutorials/latest/GrapheneExplorer/index.html/index.html

For bending other materials, one has to do a bit coding for the specific mode and amplitude of the bending. At the current stage, there is no an easy to bend the material by means of the "clicking" action of  the mouse.  

[anshul12]

Dear atk team ,

thanks you for give me responsible answer.