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Electron irradiation involves a momentum transfer to all atoms involved in metallofullerenes (and carbon nanotubes). As well as a C atom displacement by C-C bond breakages (knock-on effect), metal-atom diffusions inside the cage are also induced by irradiations, which help vacancy-type defects formed by the previous knock-on effects to catch a specific metal atom.
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33746900575
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82 cage with the Gd-C separations of 2.358 and 2.435 Å, as shown in Figure 6.
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note
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82 molecule.
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note
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82 molecule; a defect formation is initiated by the lifting-up of a C atom, bound to an adjacent C atom with a separation of 1.432 Å. The process requires an activation energy of 10.70 eV, which indicates that a C atom, bound to an adjacent C atom with the large separation (1.475 Å), as shown in Figure 3, is lifted up easily relative to that with the small separation (1.432 Å).
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note
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In the intermediate, the Gd atom coordinates to three carbon atoms; their separations are 2.234, 2.319, and 2.348 A. Interestingly, large spin densities are housed on the displaced C atom (0.87) and the Gd atom (7.28), and thus, another attractive interaction operates between the two atoms.
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33746897507
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note
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According to orbital interaction concepts, two-orbital two-electron interactions stabilize systems, whereas two-orbital four-electron interactions destabilize. A second-order perturbation concept tells us that the mixing between occupied and unoccupied orbitals makes an important contribution to stabilizations, when the energy difference between the two interacting orbitals is small.
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