Theoretical study of the exchange coupling in a Ni12 single-molecule magnet
Abstract
The exchange interactions in a Ni12 complex have been studied by using theoretical methods based on density functional theory. The calculated J values reproduce correctly the S = 12 ground state of this system found experimentally and indicate the presence of three different exchange interaction pathways, in agreement with previous inelastic neutron scattering experiments. The three interactions are ferromagnetic, one of them corresponding to a second-neighbor interaction through a syn–anti acetato