X-GRAPHENE

Medeiros et al., 2010

A DFT study of halogen atoms adsorbed on graphene layers

Computational Method:

Vienna ab initio simulation package (VASP)

Generalized Gradient Approximation (GGA)

Perdew-Burke-Ernzerhof (PBE): exchange-correlation function

cutoff for plane waves’ kinetic energy: 700 eV

vacuum width: 20 Å

Top view and side view of a 4 x 4 propagated primitive cell of the X-graphene system

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Adsorption energy: Eads = Ecs - Ecg