A DFT Study of Ruthenium fcc Nano-Dots: Size-Dependent Induced Magnetic Moments.

Abstract

Many areas of electronics, engineering and manufacturing rely on ferromagnetic materials, including iron, nickel and cobalt. Very few other materials have an innate magnetic moment rather than induced magnetic properties, which are more common. However, in a previous study of ruthenium nanoparticles, the smallest nano-dots showed significant magnetic moments. Furthermore, ruthenium nanoparticles with a face-centred cubic (fcc) packing structure exhibit high catalytic activity towards several reactions and such catalysts are of special interest for the electrocatalytic production of hydrogen. Previous calculations have shown that the energy per atom resembles that of the bulk energy per atom when the surface-to-bulk ratio < 1, but in its smallest form, nano-dots exhibit a range of other properties. Therefore, in this study, we have carried out calculations based on the density functional theory (DFT) with long-range dispersion corrections DFT-D3 and DFT-D3-(BJ) to systematically investigate the magnetic moments of two different morphologies and various sizes of Ru nano-dots in the fcc phase. To confirm the results obtained by the plane-wave DFT methodologies, additional atom-centred DFT calculations were carried out on the smallest nano-dots to establish accurate spin-splitting energetics. Surprisingly, we found that in most cases, the high spin electronic structures had the most favourable energies and were hence the most stable.