Magnetic properties of polymerized C60:: The influence of defects and hydrogen -: art. no. 041403

A combination of reactive force field molecular dynamics and hybrid-exchange density functional theory (DFT) generates a defective structure of Rh-C-60 possessing an inter-cage link. Hybrid-exchange DFT is used within periodic boundary conditions to investigate the long-range magnetic coupling between the resulting defects. Inelastic neutron scattering experiments highlight the presence of hydrogen chemically bonded to carbon in the magnetic samples. A simple spin model previously applied to studies of planar conjugated pi electron systems is used to illustrate the mechanism through which chemically bonded hydrogen leads to a ferromagnetic ground state for this system.