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!
