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
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
Journal title :
Chemical Physics Letters