title: Structural stability and energy of a Pd2Ni nanofilm: ab initio calculations.
abstract: 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.
authors: School of Engineering, The University of Newcastle Callaghan, University Center for Mass and Thermal Transport in Engineering Materials, Priority Research Center for Geotechnical and Materials Modelling, New South Wales 2308, Australia.
authors: E V
authors: EV
authors: Levchenko
authors: A V
authors: AV
authors: Evteev
authors: F M
authors: FM
authors: Hossain
authors: I V
authors: IV
authors: Belova
authors: G E
authors: GE
authors: Murch