Modelling of adsorption of Ni atoms on nano-sheets

The discovery of two-dimensional nano-materials has facilitated realization of their numerous important applications in different disciplines. In the proposed study, mathematical modelling has been adopted to determine the interaction between nickel atoms and graphene as well as hexagonal boron nitride nano-sheets. Binding energies between nickel atoms and nano-sheets have been determined using the 6-12 Lennard-Jones potential function along with continuous approximation. Results demonstrate that the minimum binding energy is realized when nickel is set at a perpendicular distances of approximately ξ = 2.64 Å and ξ = 2.78 Å above the graphene and boron nitride sheet surfaces, respectively, both of which correspond to an adsorption energy of E≈ 0.14 and E ≈ 0.2 (eV), respectively. These results are expected to provide guidance for further studies performed with regard to nano-magnetic applications and alternate fields of application of nano-devices.