- Title
- Structural stability and energy of a Pd2Ni nanofilm: ab initio calculations
- Creator
- Levchenko, E. V.; Evteev, A. V.; Hossain, M. F.; Belova, I. V.; Murch, G. E.
- Relation
- Australian Research Council
- Relation
- Journal of Nanoscience and Nanotechnology Vol. 12, Issue 10, p. 8205-8210
- Publisher Link
- http://dx.doi.org/10.1166/jnn.2012.4523
- Publisher
- American Scientific Publishers
- Resource Type
- journal article
- Date
- 2012
- Description
- 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 ~0.4 eV higher than the energy of a bulk crystal alloy having the same composition.
- Subject
- DFT calculations; nickel; palladium; surface ordering; nanotube; nanofilm
- Identifier
- http://hdl.handle.net/1959.13/1061321
- Identifier
- uon:16939
- Identifier
- ISSN:1533-4880
- Language
- eng
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