Hello everyone, I would appreciate any suggestion you could give me to solve this: Im currently working on a 2D finite monolayer of certain material that is coupled to a pair of leads in both left and right sides, the thing is: how can I get rid of the dangling bonds that appears in the edges of the nanoribbon?, I cant use the function "eradicate dangling" because the dissapearing atoms will just generate new dangling bonds. (By the way: I tried to use this function just to see what happens but nothing changed in the structure, is that normal?) So, Is there a way to automatically fill the dangling bonds with Hydrogen atoms? Or do I have to do it manually? Thanks in advance.
Sergio Castillo Robles wrote:
Im currently working on a 2D finite monolayer of certain material that is coupled to a pair of leads in both left and right sides, the thing is: how can I get rid of the dangling bonds that appears in the edges of the nanoribbon?, I cant use the function "eradicate dangling" because the dissapearing atoms will just generate new dangling bonds. (By the way: I tried to use this function just to see what happens but nothing changed in the structure, is that normal?)
Hi Sergio, are you still stuck with this problem? In case it's about the code that you sent to this later (on 6 February), adding lead.eradicate_bonds() and syst.eradicate_bonds() does get rid of the dangling bonds. If you meant something else, please send a simple and complete example of your problem. Christoph
participants (2)
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Christoph Groth
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Sergio Castillo Robles