Stability of functionalized C60 paramagnetic dimers and monomers |
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Authors: | Michael MillerFrank J Owens |
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Institution: | a Armament Research Development and Engineering Center, Picatinny, NJ 07806-5000, United States b Department of Physics, Hunter College, City University of New York, 695 Park Ave., NY 10065, United States |
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Abstract: | Density functional theory is used to calculate the bond dissociation energy to cleave the C60 C60 bond of the paramagnetic X-C60 C60-X and X-C60 C60 dimers where X is F, OH, O and H. The results show that these dimers would not be stable much above room temperature and therefore cannot constitute the paramagnetic phase needed to form the observed ferromagnetism which has been shown to be stable up to 800 K. The calculated bond dissociation energies to remove an F, OH or H from a single C60 are large suggesting that they could be the source of the unpaired spin needed for the high temperature ferromagnetism. |
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Keywords: | C60 C60 dimers Ferromagnetism Bond dissociation energy Density functional theory |
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