AuCo nanoparticles: ordering, magnetisation, and morphology trends predicted by DFT - data

Magnetism achieved at the nano-level has been successfully employed in many diverse applications ranging from catalysis, over magnetic data storage, to recently discovered novel biomedical MRI and hyperthermia approaches. In this quest, nanoparticles combining highly magnetic cobalt and inert gold offer many application-specific advantages, such as strong magnetic anisotropy, where the relationship between the nanoparticle morphology and its magnetic properties plays a crucial role. It is therefore important to establish connection between the size, shape, and atomic arrangement of metallic species, and the resulting magnetic performance. The morphology-induced changes in magnetisation of AuCo nanoparticles have been predicted by density functional theory (DFT) calculations for sizes between 0.5 and 2.0 nm in diameter in three shapes (icosahedron, decahedron, cuboctahedron) and distinct chemical orderings (core-shell, L1₀ ordered, disordered). Data is collected in one .xslx file and it includes structural, magnetic, and electronic properties of modelled nanoparticles. The first sheet contains optimised geometries for core-shell AuCo nanoparticles of varying shapes and sizes, atom-resolved spin magnetic moments, orbital magnetic moments for both easy and hard magnetisation axis, and total energies of the system when relaxed under the influence of differently aligned magnetic fields given in the lattice plane vectors (e.g. 001 and 100 for icosahedron). The second sheet contains the same information for L1₀ ordered AuCo nanoparticles, whereas atom-resolved charges of all atomic arrangements are given in the third sheet. Structural information is given in the form of a universal scaling factor followed by lattice vectors (in Angstrom), constituent elements, number of atoms, and atomic coordinates directly related to the sizes of cell vectors. Charges are listed for each atom as multiples of the elementary charge unit (|e|). Atom-decomposed magnetic moments in Bohr magnetons (μB) as obtained through the DFT calculations were separated in spin and orbital moments for each of the s, p, and d electron shells. Finally, magnetic anisotropy was calculated as a difference between the energies of two distinct magnetisation directions through non-collinear spin-polarised DFT calculations, and obtained energies in eV for each of the magnetisation axes are given for all of the studied systems. All untis have been listed alongside the name of the physical property.

Data has been generated through density functional theory calculations as implemented in Vienna Ab Initio Simulation Package (VASP), and is hence given in the data set in the form as provided by the software's input and output files.

Research results based upon these data are published at http://doi.org/10.1039/d2cp00648k