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Indexed by:期刊论文

Date of Publication:2010-10-21

Journal:PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Included Journals:SCIE、PubMed、Scopus

Volume:12

Issue:39

Page Number:12442-12449

ISSN No.:1463-9076

Abstract:Endohedral metallofullerenes (EMFs) with a trapped cluster size larger than four are rather scarce. Inspired by a recent experimental observation, we explored the possibility of encapsulating an unusual Sc3NC unit in three representative fullerene cages, namely, C-68, C-78 and C-80, by means of density functional computations. The geometries, electronic and electrochemical redox properties of the corresponding EMFs, Sc3NC@C-2n (2n = 68, 78 and 80), were investigated. These novel EMFs all have very favorable binding energies, implying a considerable possibility for experimental realization. The recently observed m/z = 1121 peak in the mass spectroscopy was characterized as Sc3NC@C-80. Notably the lowest-energy isomer of Sc3NC@C-78 has a non-IPR C-78 outer cage, the possibility to accommodate five atoms inside a fullerene as small as C-68 is also intriguing. Moreover, the intracluster and metal-cage covalent interactions were revealed by a quantum theory of atoms in molecules study. Infrared absorption spectra and C-13 nuclear magnetic resonance spectra were also computed to assist future experimental characterization.