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Unprecedented mu4-C2(6-) anion in Sc4C2@C80
- Source :
- The journal of physical chemistry. B. 110(23)
- Publication Year :
- 2006
-
Abstract
- Metal carbide compound containing highly charged C2(q-) (q = 5, 6) moiety is rather scarce. We show by means of density functional calculations that an unprecedented mu4-C2(6-) anion can viably exist as an endohedral [Sc4C2]6+ cluster in the endofullerene Sc4C2@C80. The electronic structure, ionization energy, electron affinity, 13C NMR chemical shifts, vibrational frequencies, and electrochemical redox potentials of this unique endofullerene have been predicted to assist future experimental characterization.
Details
- ISSN :
- 15206106
- Volume :
- 110
- Issue :
- 23
- Database :
- OpenAIRE
- Journal :
- The journal of physical chemistry. B
- Accession number :
- edsair.doi.dedup.....f4450d88f5c38f29b5b1f0d2d10bcb9d