Determination of the cage structure of Sc@C82 by synchrotron powder diffraction

Eiji Nishibori; Masaki Takata; Makoto Sakata; Masayasu Inakuma; Hisanori Shinohara

doi:10.1016/S0009-2614(98)01133-6

Determination of the cage structure of Sc@C₈₂ by synchrotron powder diffraction

Eiji Nishibori, Masaki Takata, Makoto Sakata, Masayasu Inakuma, Hisanori Shinohara

研究成果: Article › 査読

156 被引用数 (Scopus)

抄録

The cage structure of Sc@C₈₂ (isomer I) has been determined by a synchrotron radiation powder structural analysis using the maximum entropy method (MEM). From the MEM charge density obtained the cage structure of the endohedral Sc@C₈₂ (I) is experimentally determined to have C_2V symmetry. Inside the carbon cage, the Sc atom is located at an off-center position adjacent to a carbon six-membered ring. The nearest Sc-C distance determined from the MEM charge density is 2.53(8) Å. The charge transfer from Sc to C has been estimated to be 2.2e, which is consistent with the ultraviolet photoelectron spectra and theoretical results.

本文言語	English
ページ（範囲）	79-84
ページ数	6
ジャーナル	Chemical Physics Letters
巻	298
号	1-3
DOI	https://doi.org/10.1016/S0009-2614(98)01133-6
出版ステータス	Published - 1998 12月 11
外部発表	はい

ASJC Scopus subject areas

物理学および天文学（全般）
物理化学および理論化学

文献へのアクセス

10.1016/S0009-2614(98)01133-6

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引用スタイル

@article{6910cf0adca541e09a2ef8a014fbf5e4,

title = "Determination of the cage structure of Sc@C82 by synchrotron powder diffraction",

abstract = "The cage structure of Sc@C82 (isomer I) has been determined by a synchrotron radiation powder structural analysis using the maximum entropy method (MEM). From the MEM charge density obtained the cage structure of the endohedral Sc@C82 (I) is experimentally determined to have C2V symmetry. Inside the carbon cage, the Sc atom is located at an off-center position adjacent to a carbon six-membered ring. The nearest Sc-C distance determined from the MEM charge density is 2.53(8) {\AA}. The charge transfer from Sc to C has been estimated to be 2.2e, which is consistent with the ultraviolet photoelectron spectra and theoretical results.",

author = "Eiji Nishibori and Masaki Takata and Makoto Sakata and Masayasu Inakuma and Hisanori Shinohara",

note = "Funding Information: We thank Dr. N. Sakabe and Dr. N. Watanabe for their experimental help at Photon Factory. We also thank Dr. S. Nagase and Dr. K. Kobayashi for valuable discussions. This work has been supported by a Grant-in-Aid for Scientific Research from the Ministry of Education, Science and Culture of Japan, the Advanced Processes Research for the Future Program of JSPS, the TARA Sakabe Project, the Nippon Sheet Glass Foundation for Materials Science and Engineering, the Iketani Science and Technology Foundation and the Sumitomo Foundation.",

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T1 - Determination of the cage structure of Sc@C82 by synchrotron powder diffraction

AU - Nishibori, Eiji

AU - Takata, Masaki

AU - Sakata, Makoto

AU - Inakuma, Masayasu

AU - Shinohara, Hisanori

N1 - Funding Information: We thank Dr. N. Sakabe and Dr. N. Watanabe for their experimental help at Photon Factory. We also thank Dr. S. Nagase and Dr. K. Kobayashi for valuable discussions. This work has been supported by a Grant-in-Aid for Scientific Research from the Ministry of Education, Science and Culture of Japan, the Advanced Processes Research for the Future Program of JSPS, the TARA Sakabe Project, the Nippon Sheet Glass Foundation for Materials Science and Engineering, the Iketani Science and Technology Foundation and the Sumitomo Foundation.

PY - 1998/12/11

Y1 - 1998/12/11

N2 - The cage structure of Sc@C82 (isomer I) has been determined by a synchrotron radiation powder structural analysis using the maximum entropy method (MEM). From the MEM charge density obtained the cage structure of the endohedral Sc@C82 (I) is experimentally determined to have C2V symmetry. Inside the carbon cage, the Sc atom is located at an off-center position adjacent to a carbon six-membered ring. The nearest Sc-C distance determined from the MEM charge density is 2.53(8) Å. The charge transfer from Sc to C has been estimated to be 2.2e, which is consistent with the ultraviolet photoelectron spectra and theoretical results.

AB - The cage structure of Sc@C82 (isomer I) has been determined by a synchrotron radiation powder structural analysis using the maximum entropy method (MEM). From the MEM charge density obtained the cage structure of the endohedral Sc@C82 (I) is experimentally determined to have C2V symmetry. Inside the carbon cage, the Sc atom is located at an off-center position adjacent to a carbon six-membered ring. The nearest Sc-C distance determined from the MEM charge density is 2.53(8) Å. The charge transfer from Sc to C has been estimated to be 2.2e, which is consistent with the ultraviolet photoelectron spectra and theoretical results.

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