First-principles investigation of a monolayer of C60 on h-BN/Ni(111) -: art. no. 115436

The geometric and electronic structures of a monolayer of C-60 on a h-BN monolayer-covered Ni(111) surface are studied by first-principles calculations. The interaction between ions and electrons is described by the projector-augmented plane-wave method. The most stable structure of the h-BN/Ni(111) surface is found to be N on the top and B on the fcc site of Ni(111). Upon adsorption, the structure in which a hexagon of the C-60 molecular is parallel to the substrate is 0.1 eV more favorable in energy than that of a pentagon parallel to the substrate. For the most stable adsorption sites of C-60 on h-BN/Ni(111), the distance between the bottom hexagon of C-60 and the h-BN/Ni substrate is 3.6 A. The calculated results show that the energy differences among different orientations are all smaller than 0.22 eV. No magnetic moment is found for the C-60 monolayer. The calculated electronic structures confirm that the h-BN/Ni(111) is a good insulator platform to study the electronic structures of C-60 ultrathin films, since only a weak interaction and small charge transfer exist between C-60 and h-BN/Ni(111).