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Persistent URL http://purl.org/net/epubs/work/33300
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Record Id 33300
Title Magnetic properties of polymerized C60: The influence of defects and hydrogen
Abstract 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 pi-electron systems is used to illustrate the mechanism through which chemically bonded hydrogen leads to a ferromagnetic ground state for this system.
Organisation CCLRC , ISIS , ISIS
Keywords Materials , ISIS 2005
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Language English (EN)
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Journal Article Phys Rev B 70 (2004): 41403. doi:10.1103/PhysRevB.70.041403 2004