TY - JOUR
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.
N1 - Funding Information:
This work has been supported by the Grant-in-Aid for Scientific Research from the Ministry of Education, Culture, Science, Sports and Technology of Japan. The Nippon Sheet Glass Foundation for Materials Science and Engineering and Iketani Science and Technology Foundation also supported this work. The synchrotron radiation experiments were performed at SPring-8 BL02B2 with the approval of the Japan Synchrotron Radiation Research Institute (JASRI).
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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U2 - 10.1016/S0009-2614(03)00423-8
DO - 10.1016/S0009-2614(03)00423-8
M3 - Article
AN - SCOPUS:0037472136
SN - 0009-2614
VL - 372
SP - 512
EP - 518
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 3-4
ER -