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Volumn 6, Issue 7, 2006, Pages 1389-1395

Gate effect of vacancy-type defect of fullerene cages on metal-atom migrations in metallofullerenes

Author keywords

[No Author keywords available]

Indexed keywords

METAL ATOM MIGRATION; METALLOFULLERENES; ORBITAL SYMMETRIES; UNSATURATED C ATOMS;

EID: 33746917500     PISSN: 15306984     EISSN: None     Source Type: Journal    
DOI: 10.1021/nl060354+     Document Type: Article
Times cited : (16)

References (64)
  • 28
    • 33746871292 scopus 로고    scopus 로고
    • note
    • 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.
  • 48
    • 0038626673 scopus 로고    scopus 로고
    • Gaussian, Inc.: Pittsburgh, PA
    • Frisch, M. J.; et al. Gaussian 03; Gaussian, Inc.: Pittsburgh, PA, 2003.
    • (2003) Gaussian 03
    • Frisch, M.J.1
  • 60
    • 33746900575 scopus 로고    scopus 로고
    • note
    • 82 cage with the Gd-C separations of 2.358 and 2.435 Å, as shown in Figure 6.
  • 61
    • 33746866517 scopus 로고    scopus 로고
    • note
    • 82 molecule.
  • 62
    • 33746873091 scopus 로고    scopus 로고
    • note
    • 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).
  • 63
    • 33746913279 scopus 로고    scopus 로고
    • note
    • 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.
  • 64
    • 33746897507 scopus 로고    scopus 로고
    • note
    • 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.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.