title: Capturing the long-sought small-bandgap endohedral fullerene Sc3N@C82 with low kinetic stability.
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).
authors: Hefei National Laboratory for Physical Sciences at Microscale, CAS Key Laboratory of Materials for Energy Conversion, Department of Materials Science and Engineering, Synergetic Innovation Center of Quantum Information & Quantum Physics, University of Science and Technology of China , Hefei 230026, China.
authors: Tao
authors: T
authors: Wei
authors: Song
authors: S
authors: Wang
authors: Fupin
authors: F
authors: Liu
authors: Yuanzhi
authors: Y
authors: Tan
authors: Xianjun
authors: X
authors: Zhu
authors: Suyuan
authors: S
authors: Xie
authors: Shangfeng
authors: S
authors: Yang
mesh_terms: D004355:Drug Stability; D004563:Electrochemistry; D037741:Fullerenes / Q000737:chemistry*; D007700:Kinetics; D008958:Models, Molecular; D008968:Molecular Conformation
chemical_list: D037741:Fullerenes