Structural stability and energy of a Pd2Ni nanofilm: ab initio calculations.

Recently, using molecular dynamics simulation in conjunction with an embedded-atom method potential, we have predicted Pd2Ni surface-sandwich ordering at the nanoscale. These findings open up a range of opportunities for the synthesis of new kinds of Pd-Ni nanostructures such as a five-layer Pd2Ni nanofilm from which a Pd2Ni nanotube might be fabricated. In this paper, we report on an ab initio spatial optimization and structural energy calculation of a five-layer Pd2Ni nanofilm, which are performed using plane-wave pseudopotential total energy calculations in the generalized gradient approximation of density functional theory. The results of the ab-initio calculations show that the five-layer Pd2Ni nanofilm is structurally stable and its energy is approximately 0.4 eV higher than the energy of a bulk crystal alloy having the same composition.