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

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

Research output: Contribution to journalArticle

150 Citations (Scopus)

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) 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.

Original languageEnglish
Pages (from-to)79-84
Number of pages6
JournalChemical Physics Letters
Volume298
Issue number1-3
DOIs
Publication statusPublished - 1998 Dec 11
Externally publishedYes

ASJC Scopus subject areas

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

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