Structural, energetic, and magnetic properties of cobalt clusters in size range N = 2 - 1500 atoms

The versatile functionality of clusters and nanoparticles is intrinsically linked to their morphology, where both the size of the particle and the ordering of the atoms are of major importance. To decouple the energetic and structural effects which could induce morphology alternations, information for different shapes over a size-range of interest has to be collected and examined. Data for cobalt clusters ranging from 2 to 1500 atoms for three crystalline (hcp, fcc, and bcc), and two non-crystalline (icosahedron and decahedron) motifs is stored in one .xlsx file. Cohesive energy is a representative energetic criterium when it comes to stabilities of cluster morphologies, and it is listed in electronvolts for small size region clusters in Sheet Small_clusters_energetics. This data Sheet also contains magnetic moments of all considered structural isomers in μB. Structures of all isomers for small clusters (2 < N < 30), including lattice vectors in angstroms and x, y, z coordinates in direct format, are given in Sheet Small_clusters_structures. Because of the substantial number of atoms for clusters of medium and large region (30 < N < 1500), only cohesive energies have been supplied, and can be found in Sheet Large_clusters_energetics. The strain behaviour caused by the presence of the major surfaces of the same or different phases can be examined through twin boundary and elastic strain energy. Structures of both original and twinned surfaces for fcc (111) and hcp (1011) surfaces whose twinning is present within studied cluster shapes are provided as lattice vectors and x, y, z coordinates in Sheet Twinned_surfaces_structures. All units are given alongside the name of the physical property.

Data has been generated through density functional theory calculations as implemented in VASP code, and therefore all information contained in the data set is in the form as provided by the software's input and output files.

Research results based upon these data are published at https://doi.org/10.1088/1361-6528/ab6fe0