• Title of article

    Do Eu@C82 and Gd@C82 have an anomalous endohedral structure?

  • Author/Authors

    Mizorogi، نويسنده , , Naomi and Nagase، نويسنده , , Shigeru، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 2006
  • Pages
    3
  • From page
    110
  • To page
    112
  • Abstract
    It has been recently pointed out from MEM/Rietveld analysis of synchrotron X-ray powder diffraction data that Eu@C82 and Gd@C82 have exceptionally an anomalous endohedral structure. However, density functional calculations reveal that the anomalous structures are highly unstable and do not correspond to energy minima. It is found that the metal atom in Eu@C82 and Gd@C82 is located at an off-centered position near a hexagonal ring in the C2v–C82 cage, as found for M@C82 (M = Sc, Y, and La).
  • Journal title
    Chemical Physics Letters
  • Serial Year
    2006
  • Journal title
    Chemical Physics Letters
  • Record number

    1920582