First-Principles Study of the Binding Affinities of Metal Nanoparticles with Pure and Doped Graphene

We have performed density-functional-theory calculations to investigate the binding affinities of metal nanoparticles with graphene. Clusters of 13 and 55 metal atoms were used as models for the metal (Pd, Al, Au) nanoparticles. We found that Pd particles chemisorbs strongly onto graphene, irrespective of their orientation. In contrast, Au and Al particles are not likely to develop chemical bonds with graphene. This results are consistent with those of previous experiments and indicate that Pd is a better contact metal for carbon nanostructures than Au or Al. Further, since Al is highly adaptable in silicon semiconductor device processes, methods for increasing its binding affinity with graphene are investigated. We show that boron doping is very effective. We suggest that the inclusion of a boron source during the growth of carbon nano structures can result in highly transparent metal contacts that are stable with respect to oxidation.close0