Sc2 dimer in IPR-violated C66 fullerene: A covalent bonded metallofullerene

Masaki Takata; E. Nishibori; M. Sakata; C. R. Wang; H. Shinohara

doi:10.1016/S0009-2614(03)00423-8

Sc₂ dimer in IPR-violated C₆₆ fullerene: A covalent bonded metallofullerene

Masaki Takata, E. Nishibori, M. Sakata, C. R. Wang, H. Shinohara

Research output: Contribution to journal › Article › peer-review

46 Citations (Scopus)

Abstract

The structure of an IPR-violated metallofullerene Sc₂Γ ₆₆ has been determined in the electron density level by the MEM/Rietveld method using synchrotron radiation powder data. The fundamental structure has been obtained by the Rietveld analysis. The cage structure of C₆₆ has been unambiguously identified as that of Isomer No. 4348. The obtained charge density by the MEM analysis shows that the encapsulated two Sc atoms form the covalent bonded Sc₂ dimer and that the charge density of dimer is overlapping with that of C₆₆ cage, indicating the existence of a covalent bond character between Sc₂ and the carbon cage.

Original language	English
Pages (from-to)	512-518
Number of pages	7
Journal	Chemical Physics Letters
Volume	372
Issue number	3-4
DOIs	https://doi.org/10.1016/S0009-2614(03)00423-8
Publication status	Published - 2003 Apr 29
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/S0009-2614(03)00423-8

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title = "Sc2 dimer in IPR-violated C66 fullerene: A covalent bonded metallofullerene",

abstract = "The structure of an IPR-violated metallofullerene Sc2Γ 66 has been determined in the electron density level by the MEM/Rietveld method using synchrotron radiation powder data. The fundamental structure has been obtained by the Rietveld analysis. The cage structure of C66 has been unambiguously identified as that of Isomer No. 4348. The obtained charge density by the MEM analysis shows that the encapsulated two Sc atoms form the covalent bonded Sc2 dimer and that the charge density of dimer is overlapping with that of C66 cage, indicating the existence of a covalent bond character between Sc2 and the carbon cage.",

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T1 - Sc2 dimer in IPR-violated C66 fullerene

T2 - A covalent bonded metallofullerene

AU - Takata, Masaki

AU - Nishibori, E.

AU - Sakata, M.

AU - Wang, C. R.

AU - Shinohara, H.

PY - 2003/4/29

Y1 - 2003/4/29

N2 - The structure of an IPR-violated metallofullerene Sc2Γ 66 has been determined in the electron density level by the MEM/Rietveld method using synchrotron radiation powder data. The fundamental structure has been obtained by the Rietveld analysis. The cage structure of C66 has been unambiguously identified as that of Isomer No. 4348. The obtained charge density by the MEM analysis shows that the encapsulated two Sc atoms form the covalent bonded Sc2 dimer and that the charge density of dimer is overlapping with that of C66 cage, indicating the existence of a covalent bond character between Sc2 and the carbon cage.

AB - The structure of an IPR-violated metallofullerene Sc2Γ 66 has been determined in the electron density level by the MEM/Rietveld method using synchrotron radiation powder data. The fundamental structure has been obtained by the Rietveld analysis. The cage structure of C66 has been unambiguously identified as that of Isomer No. 4348. The obtained charge density by the MEM analysis shows that the encapsulated two Sc atoms form the covalent bonded Sc2 dimer and that the charge density of dimer is overlapping with that of C66 cage, indicating the existence of a covalent bond character between Sc2 and the carbon cage.

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