QuantumATK Forum

QuantumATK => Scripts, Tutorials and Applications => Topic started by: rupesh_shukla on May 15, 2017, 10:09

Title: Graphene/g-C3N4 bilayer
Post by: rupesh_shukla on May 15, 2017, 10:09
1) is graphitic carbon nitride (g-C3N4) available ?? because i have searched and could not find from database...
2) can we just make a graphene bi-layer using graphite.. and in the 2nd layer replace the carbon atom alternatively with nitrogen to make carbon nitride ???
Title: Re: Graphene/g-C3N4 bilayer
Post by: Jess Wellendorff on May 15, 2017, 13:02
Starting out from graphite or graphene sounds like a reasonable approach, provided that you optimize the geometry afterwards.