Dear Lammps users,
I am trying to simulate Platinum-Graphene interaction using Pt-C Albe tersoff potential. I want to calculate the Adsorption Energy of Pt/Carbon system. Surprisingly The Energy of Pt/Graphene system is bigger than of Energy of Platinum plus Energy of Graphene !!!
At first I minimize Platinum in vaccum ,then minimize graphene, and then put the minimized structure of Platinum on top of Graphene ( in cut-off distance) and minimize the whole structure.
Here is the main part of my input script:
boundary p p s
pair_coeff * * PtC.tersoff C Pt
compute eng all pe/atom
compute eatoms all reduce sum c_eng
dump 1 all custom 500 dump.Pt-G-bond id type x y z vx vy vz fx fy fz c_eng
minimize 1e-10 1e-10 10000 1000
Version of Lammps is LAMMPS (28 Jun 2016).
Do you have any idea why The energy of Pt/graphene is bigger than energy of Pt + energy of Graphene ? In the literature it is less.
Thank you in advance,