The crystal structure of Dy@C82 isomer I at 298 K has been determined by Rietveld refinement for x-ray powder diffraction with synchrotron radiation. Isomer I shows a simple cubic structure (sc: Pa3) with a lattice constant a of 15.78(1) Å. The C2 axis of a C2v-C82 cage aligns along the  direction of this crystal lattice. The C82 cage is orientationally disordered to satisfy a 3 symmetry along , which is requested in this space group. The large thermal parameter for the Dy atom estimated from the x-ray diffraction probably reflects a large disorder caused by a floating motion of the Dy atom inside the C82 cage as well as a ratchet-type motion of the Dy@C82 molecule. The electronic transport of thin film of Dy@C82 shows a semiconducting behavior. The energy gap Eg is estimated to be 0.2 eV. Further, the variation of valence from Dy3+ to Dy2+ is found by metal doping into the Dy@C82 crystals.
|ジャーナル||Physical Review B - Condensed Matter and Materials Physics|
|出版ステータス||Published - 2003 3月|
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