Effect of coverage on the magnetic properties of -COOH,-SH, and -NH2 ligand-protected cobalt nanoparticles - data

Functionalisation of nanoparticles is important for their use in biomedical applications, however, it can often lead to the ligand-mediated reduction of magnetic properties, and it is therefore important to distinguish between the ligands which improve desired performance, and those that reduce it. The functionalisation-induced changes in magnetisation depend on the functional group, surface arrangement, and coverage density of the chosen ligand, and have been predicted by density functional theory (DFT) calculations for -COOH,-SH, and -NH2 ligand-protected cobalt nanoparticles. Data is collected in one .xslx file with one Sheet per each of the bare cobalt nanoparticles of varying morphologies, acid-protected icosahedron cobalt nanoparticles, amine-protected icosahedron cobalt nanoparticles, thiol-protected icosahedron cobalt nanopartiles, and acid-protected hcp cobalt nanoparticles. 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 of cobalt. Total magnetic moment in μB has also been provided. 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 https://doi.org/10.1039/D1NR01081F