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Full Record Details
Persistent URL
http://purl.org/net/epubs/work/33300
Record Status
Checked
Record Id
33300
Title
Magnetic properties of polymerized C
60
: The influence of defects and hydrogen
Contributors
J A Chan
,
B Montanari
,
JD Gale
,
S M Bennington
,
J W Taylor
,
N M Harrison
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
Funding Information
Related Research Object(s):
Licence Information:
Language
English (EN)
Type
Details
URI(s)
Local file(s)
Year
Journal Article
Phys Rev B
70 (2004): 41403.
doi:10.1103/PhysRevB.70.041403
2004
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