Giant motion of La atom inside C82 cage

Eiji Nishibori, Masaki Takata, Makoto Sakata, Hiroshi Tanaka, Masaki Hasegawa, Hisanori Shinohara

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124 Citations (Scopus)

Abstract

An anomalous charge density distribution of La atom encapsulated in a C82 cage has been revealed for La@C82 by the maximum entropy method (MEM)/Rietveld analysis using synchrotron powder diffraction data. The obtained La atom charge density shows a feature almost like a bowl or a hemisphere, suggesting that the La atom has a giant motion (large amplitude motion) inside the C82 cage at room temperature. From the obtained MEM charge density, the main results are (1) the cage structure of La@C82 (I) has C2V symmetry; (2) La atom locates at an off-centered position adjacent to a six-membered ring of the carbon cage; (3) the nearest La-C distance is 2.55(8) Å and (4) the amount of charge transfer from the La atom to the carbon cage is about 3.2 e, which corresponds to the nominal electronic structure, La3+@C823-.

Original languageEnglish
Pages (from-to)497-502
Number of pages6
JournalChemical Physics Letters
Volume330
Issue number5-6
DOIs
Publication statusPublished - 2000 Nov 17
Externally publishedYes

ASJC Scopus subject areas

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

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