Interaction of pristine and novel graphene allotropes with copper nanoparticles: Coupled density functional and molecular dynamics study

Abstract

We combined the density functional theory and classical molecular dynamics to study the time evolution and thermal stability of copper nanoparticles wrapped in graphene flakes. We observed a strong attraction between nanoparticles and flakes, which was underestimated in many previous simulations. We found that the two-parameter Lennard-Jones potential with parameters ε = 0.074 eV and r0 = 3.310 Å reproduces DFT data better than other empirical potentials. We confirmed that a nanoparticle could be held reliable inside a graphene flake. The graphene-coated copper system remains stable over the temperature range of 300–1000 K. In addition to pristine graphene, we considered several strained allotropes containing pentagons, as well as heptagons, octagons, and nanometer-sized pores. Strained allotropes interact with copper nanoparticles approximately twice more strongly as compared to pristine graphene. Molecular dynamics revealed nanoparticle flattening due to strong interaction with graphene allotropes at elevated temperatures. The wettability of graphene with respect to copper strongly depends on the sheet structure and can vary significantly for different allotropes. The results may be useful for further research on copper-graphene composites, which are suitable for catalytic and biomedical applications.