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Capturing the long-sought small-bandgap endohedral fullerene Sc3N@C82 with low kinetic stability
- Source :
- Journal of the American Chemical Society. 137(8)
- Publication Year :
- 2015
-
Abstract
- The long-sought small-bandgap endohedral fullerene Sc3N@C82 with low kinetic stability has been successfully synthesized and isolated for the first time, for which the molecular structure has been unambiguously determined as Sc3N@C82-C2v(39718) by single crystal X-ray diffraction. The C82-C2v(39718) (or labeled as C82-C2v(9) according to the conventional numbering of the isolated pentagon rule (IPR) isomers based on the Fowler-Monolopoulos spiral algorithm) isomeric cage of Sc3N@C82 agrees well with its most stable isomer previously predicted by DFT computations and is dramatically different to those of the reported counterparts M3N@C82-Cs(39663) (M = Gd, Y) based on a non-IPR C82 isomer, revealing the strong dependence of the cage isomeric structure on the size of the encaged metal for C82-based metal nitride clusterfullerenes (NCFs).
- Subjects :
- Models, Molecular
Fullerene
Chemistry
Band gap
Molecular Conformation
General Chemistry
Nitride
Kinetic energy
Biochemistry
Catalysis
Metal
Crystallography
Kinetics
Colloid and Surface Chemistry
Drug Stability
Computational chemistry
visual_art
visual_art.visual_art_medium
Endohedral fullerene
Electrochemistry
Molecule
Fullerenes
Single crystal
Subjects
Details
- ISSN :
- 15205126
- Volume :
- 137
- Issue :
- 8
- Database :
- OpenAIRE
- Journal :
- Journal of the American Chemical Society
- Accession number :
- edsair.doi.dedup.....a4f531588ed47b303b93aaf6362fef51