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

150 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 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.

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
298
1-3
DOI
出版ステータスPublished - 1998 12 11
外部発表はい

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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