A combination of reactive force field molecular dynamics and hybrid-exchange density functional theory (DFT) generates a defective structure of Rh-C60 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 π electron systems is used to illustrate the mechanism through which chemically bonded hydrogen leads to a ferromagnetic ground state for this system.
CITATION STYLE
Chan, J. A., Montanari, B., Gale, J. D., Bennington, S. M., Taylor, J. W., & Harrison, N. M. (2004). Magnetic properties of polymerized C60: The influence of defects and hydrogen. Physical Review B - Condensed Matter and Materials Physics, 70(4). https://doi.org/10.1103/PhysRevB.70.041403
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