Does anyone know how to calculate chemical potential energy of hydrogen or halogens when GNR edges are functionalized with hydrogen or halogen atoms?

--As you may know, the formation energy of a hydrogenated graphene nanoribbon can be calculated using E(f) =  ( E(ribbon) − n(C) · E(C) − n(H) · E(H2) / 2 ) / 2L E(pristine ribbon) : total energy...

15 October 2015 6,985 2 View