Interdiffusion and surface-sandwich ordering in initial Ni-core–Pd-shell nanoparticle

Literature Information

Publication Date 2009-03-16
DOI 10.1039/B822112J
Impact Factor 3.676
Authors

Alexander V. Evteev, Elena V. Levchenko, Irina V. Belova, Graeme E. Murch


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Abstract

Using molecular dynamics simulation (∼1 μs) in combination with the embedded atom method we have investigated interdiffusion and structural transformations at 1000 K in an initial core–shell nanoparticle (diameter ∼4.5 nm). This starting particle has the f.c.c. structure in which a core of Ni atoms (≈34%) is surrounded by a shell of Pd atoms (≈66%). It is found that in such nanoparticles reactive diffusion accompanying nucleation and growth of a Pd2Ni ordering surface-sandwich structure takes place. In this structure, the Ni atoms mostly accumulate in a layer just below the surface and, at the same time, are located in the centres of interpenetrating icosahedra to generate a subsurface shell as a Kagomé net. Meanwhile, the Pd atoms occupy the vertices of the icosahedra and cover this Ni layer from the inside and outside as well as being located in the core of the nanoparticle forming (according to the alloy composition) a Pd-rich solid solution with the remaining Ni atoms. The total atomic fraction involved in building up the surface–sandwich shell of the nanoparticle in the form of the Ni Kagomé net layer covered on both side by Pd atoms is estimated at ∼70%. These findings open up a range of opportunities for the experimental synthesis and study of new kinds of Pd–Ni nanostructures exhibiting Pd2Ni surface-sandwich ordering along with properties that may differ significantly from the corresponding bulk Pd–Ni alloys. Some of these opportunities are discussed.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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