13C NMR fingerprint characterizes long time-scale structure of Sc 3N@C 80 endohedral fullerene

Thomas Heine, Knut Vietze, Gotthard Seifert

Research output: Contribution to journalArticle

55 Citations (Scopus)

Abstract

13C NMR chemical shifts of Sc 3N@C 80 were computed using quantum Born-Oppenheimer molecular dynamics simulations, followed by DFT-NMR calculations on a large series of snapshots. Whereas calculations of the C 3 static gas-phase optimized structure fail to reproduce the two-line experimental spectrum, long-time molecular dynamics simulations quantitatively reproduce the experiment.

Original languageEnglish
Pages (from-to)S199-S201
JournalMagnetic Resonance in Chemistry
Volume42
Issue numberSPL.ISS.1
DOIs
Publication statusPublished - 2004 Oct

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Materials Science(all)

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