Dynamics and magnetic resonance properties of Sc3C2@C80 and its monoanion

  • Taubert S
  • Straka M
  • Pennanen T
 et al. 
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Abstract

We report density functional theory (DFT) studies on the endohedral scandium carbide fullerene Sc3C2@C80 and its monoanion [Sc3C2@C80]−. The system consisting of a Sc3C2 moiety inside the Ih C80 fullerene has been studied by using first principles molecular dynamics simulations at the DFT level. On the picosecond t

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Authors

  • Stefan Taubert

  • Michal Straka

  • Teemu O. Pennanen

  • Dage Sundholm

  • Juha Vaara

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