QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: [email protected] on July 5, 2017, 11:04

Title: silicene armchair nanoribbon
Post by: [email protected] on July 5, 2017, 11:04

Hi
I designed and relaxed silicene armchair nanoribbon,first structure is buckl but after relaxation the structure is not buckl (I attach parameters and structure befor and after relax) ,please tell me what the problem is?
thank you

Title: Re: silicene armchair nanoribbon
Post by: [email protected] on July 5, 2017, 11:14

structure befor and after relax...

Title: Re: silicene armchair nanoribbon
Post by: Petr Khomyakov on July 5, 2017, 17:28

Maybe the nanoribbon should not be buckled, and the geometry optimizer has actually predicted it. What makes you believe that it must be buckled?

Title: Re: silicene armchair nanoribbon
Post by: Petr Khomyakov on July 5, 2017, 19:14

A silicene sheet or silicene nanoribbon should be buckled? Your system is a narrow ribbon, it is not obvious at all that it is to be buckled as well as an infinite 2D structure.

Title: Re: silicene armchair nanoribbon
Post by: Petr Khomyakov on July 5, 2017, 20:47

I am not saying that a silicene sheet is not buckled. The question is whether the unsupported narrow ribbon is also buckled; the tutorial does not consider the nanoribbon case, and the forum discussion is not very conclusive on that matter.