silicene geometry relaxation contrary to literature
Posted: Wed Jul 24, 2013 8:16 pm
Hello, Everyone,
Silicene is the silicon analogue of graphene. It is known to be nonplanar. I started the calculation from a planar geometry. Finally, silicene converged to a planar structure, which is contrary to literature. Do i have to start from a nonplanar structure?
Besides comparing the energies of the planar and nonplanar structures, is there another way to tell which one is more stable?
If there is an unknown structure, how do i know what is the starting point?
thx
<span class='smallblacktext'>[ Edited ]</span>
Silicene is the silicon analogue of graphene. It is known to be nonplanar. I started the calculation from a planar geometry. Finally, silicene converged to a planar structure, which is contrary to literature. Do i have to start from a nonplanar structure?
Besides comparing the energies of the planar and nonplanar structures, is there another way to tell which one is more stable?
If there is an unknown structure, how do i know what is the starting point?
thx
<span class='smallblacktext'>[ Edited ]</span>