Nanoparticle Structure and Properties in Alloy Systems

Alloy nanoparticles exhibit a remarkable synergy between composition, size and crystallography, leading to properties that diverge significantly from those of bulk materials. At the nanoscale, thermodynamic drivers such as surface and interfacial energies, strain and mixing enthalpies govern atomic arrangements, yielding architectures that range from homogeneous solid solutions to core–shell and multishell motifs. Precise control over particle shape—from spheres to well-defined polyhedra—modulates facet-specific surface energies and dictates chemical ordering, while surface segregation phenomena can enrich particular elements at external layers to tune catalytic selectivity. Recent advances in synthesis, in situ microscopy and atomistic modelling have illuminated the interplay between structural motifs and functional performance, enabling the targeted design of alloy nanoparticles for applications spanning heterogeneous catalysis, energy storage and sensing technologies.

Research from Nature Portfolio

Atomic‐scale measurements of competing gold nanocluster isomers have provided the first experimental benchmarks for potential-energy-surface parameters, quantifying energy differences between decahedral and face-centred cubic configurations as a function of temperature and revealing kinetic and equilibrium transformations on supported clusters.

A multiscale computational study of silver–platinum nanoparticles has overturned conventional wisdom by showing that ordered L11 phases are more stable in particles below ~2.5 nm, driven by monolayer silver segregation that stabilises defect-free domains, whereas larger particles fracture into multi-domain structures under internal stress.

Ligand-free synthesis and in situ heating experiments on platinum nanocrystals have demonstrated controlled octahedron-to-tetrahedron shape transformations in size-selected particles, with molecular dynamics simulations uncovering symmetry-breaking atomic mechanisms and confirming stability of non-equilibrium shapes up to 700 °C for clean-surface catalytic applications.

Nanoparticle Structure and Properties in Alloy Systems publication trend

The graph below shows the total number of articles in nanoparticle structure and properties in alloy systems across all publications each year (not limited to Nature Index journals).

Technical terms

Chemical ordering: Arrangement of distinct metal atoms within a nanoparticle lattice that determines cohesive energy and functional behaviour.

Surface segregation: Tendency of one alloy component to enrich at the nanoparticle surface, driven by differences in surface energy and atomic radius.

Core–shell structure: Nanoparticle architecture with one element forming an internal core and another forming an outer shell, often to combine distinct functionalities.

Phase diagram: Graphical representation of stable material phases as a function of composition and temperature, extended at the nanoscale to account for size-dependent effects.

Surface energy: Excess energy associated with atoms at a nanoparticle surface compared with bulk, influencing equilibrium shape and stability.

References

1. Demystifying the Chemical Ordering of Multimetallic Nanoparticles. Accounts of Chemical Research (2023).
2. Experimental determination of the energy difference between competing isomers of deposited, size-selected gold nanoclusters. Nature Communications (2018).
3. Reversed size-dependent stabilization of ordered nanophases. Nature Communications (2019).
4. Shape control of size-selected naked platinum nanocrystals. Nature Communications (2021).
5. Charting Nanocluster Structures via Convolutional Neural Networks. ACS Nano (2023).
6. Heterogeneous Trimetallic Nanoparticles as Catalysts. Chemical Reviews (2022).