QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: wot19920302 on March 21, 2016, 09:29

Title: Are there other ways to construct a graphene nanoribbon?
Post by: wot19920302 on March 21, 2016, 09:29

           Dear staffs:when I want to construct a graphene nanoribbon,I can make it as tutorails teach me: extract the unit cell from "nanoribbon" plugins, set parameters, optimize the unit cell and repeat the optimized cell along the Z direction.
           I just want to ask:  are there other ways to construct a graphene nanoribbon?
           For example: (1). extract the unit cell from database by typing  "graphene" . (2).considering the construction of graphene is monolayer, expand vacuum in the non-periodic direction (the default direction is the C direction). (3). optimize the cell with DFT, set K-points 27*27*1. (4).transform to the orthogonal cell, swap axes, be sure that the transportation direction is the Z direction. (5).repeat the orthogonal cell along the Z direction.
         Or:(1). extract the unit cell from database by typing  "graphene" .(2). transform to the orthogonal cell, swap axes, be sure that the transportation direction is the Z direction. (3). expand vacuum in the non-periodic direction (assum that the A direction is non-periodic). (4) optimize the cell with DFT, set K-points 1*27*27. (5). repeat the optimized cell along the Z direction.
          Can I  construct the correct graphene nanoribbon in  ways described above?   
          Thank you very much!

Title: Re: Are there other ways to construct a graphene nanoribbon?
Post by: Jess Wellendorff on March 21, 2016, 10:10

Yes, you can certainly construct a graphene ribbons manually instead of using the nanoribbon plugin. Just make sure to think about details like hydrogen termination of the ribbon edges.