Multi-element alloy nanoparticles have attracted attention for their potentially high catalytic properties. However, a degree of freedom in configurations metal atoms within nanoparticle increases the distinct adsorption sites, making it difficult to theoretically analyze its properties because first-principles calculation requires considerable computational cost. In this study, we develop sequ...

Although the excitation of localized surface plasmons is associated with enhanced scattering and absorption of incoming photons, only the latter is relevant for the efficient conversion of light into heat. Here we show that the absorption cross section of gold nanoparticles is sensibly increased when iron is included in the lattice as a substitutional dopant, i.e. in a gold-iron nanoalloy. Such...

We formulate nanoalloy structure prediction as a mixed-variable optimisation problem, where the homotops can be associated with an effective, quasi-combinatorial energy landscape in permutation space. We survey this effective landscape for a representative set of binary systems modelled by the Gupta potential. In segregating systems with small lattice mismatch, we find that homotops have a rela...

Ordering and segregation properties of Fe–Ni alloys and nanoalloys are investigated by means of Metropolis Monte Carlo (MMC) and molecular dynamics (MD) simulations. The model is based on an embedded atom potential which, according to thermodynamic integration, only stabilizes those phases that are observed experimentally. This stability is confirmed by MMC and the same phases are found stable ...

The size dependence of the phase diagram of nanoalloys with a tendency to phase separate is investigated. As the critical temperature may depend on both the size and the morphology of the nanoparticles, we consider nanowires with different cross-sections and also nanotubes with different circumferences. The variation of the critical temperature with the length of all these nanoparticles is syst...