The effect of platinum nanoparticles on the adhesion behaviour of graphene inter-layers: a molecualr dynamics study


Christian Greff

Wednesday, 31.01.2018, 17:00
WW8, Raum 2.018, Dr.-Mack-Str. 77, Fürth

The annealing of platinum nanoparticles of different sizes on graphene monolayers is simulated with the Molecular Dynamics method and the corresponding adhesion energies are identified. Subsequently, a second graphene sheet is brought to adhere to the first one, enclosing the platinum particle between them. The size of the area where the particle prevents the two sheets from adhesion is calculated and a model is developed to determine the size of this area depending on the size of the particle. Lastly, a way to get a first upper estimate for the number of particles needed to prevent two graphene sheets of a given size from adhesion is devised. The simulations are done for different potentials and the strengths and weaknesses each of them has when describing this system are investigated. Those potentials are: the reax potential by Sanz-Navarro et al. as well as the Tersoff potential by K. Albe, K. Norlund and R. S. Averback used in hybrid potentials with the 12-6-Lennard-Jones potential and the AIREBO potential by S.J. Stuart, A.B. Tutein and J.A. Harrison.