Electronic and magnetic properties of single 3d-transition metals adsorbed on anthracene: a relativistic density functional theory study

Abstract

Within the framework of relativistic density functional theory in the regime of generalised gradient approximation, we have obtained magnetic properties of single 3d-transition metal atoms (from Sc to Ni) adsorbed on anthracene molecule. Binding energies, local spin and orbital magnetic moments, and magnetic anisotropy energies were determined. Our calculations show that all 3d-transition metal atoms bind to anthracene molecule in the presence of spin-orbit coupling. We have found these complexes are spin-polarised and soft magnet.