Journal ArticleDOI
Entrapped Bonded Hydrogen in a Fullerene: the Five‐Atom Cluster Sc3CH in C80
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A pyramidal Sc( 3)CH cluster and the I(h)-C(80) cage were shown to be the most stable configuration for Sc(3)CH@C( 80) whereas alternative structures give a smaller bonding energy as well as a smaller energy gap.Abstract:
The synthesis and characterisation of the new endohedral cluster fullerene SC 3 CH@C 80 is reported. The encapsulation of the first hydrocarbon cluster inside a fullerene was achieved by the arc burning method in a reactive CH 4 atmosphere. The extensive characterisation by mass spectrometry (MS), high- pressure liquid chromatography (HPLC), 45 Sc NMR, electron spin resonance (ESR), UV/Vis-NIR and Raman spectroscopy provided the experimental evidence for the caging of the five-atom SC 3 CH cluster inside the C 80 cage isomer with icosahedral symmetry. The proposed new structure was confirmed by DFT calculations, which gave a closed shell and large energy gap structure. Thus a pyramidal SC 3 CH cluster and the l h -C 80 cage were shown to be the most stable configuration for SC 3 CH@C 80 whereas alternative structures give a smaller bonding energy as well as a smaller energy gap.read more
Citations
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Endohedral metallofullerenes: a unique host–guest association
TL;DR: In this tutorial review taking X-ray crystallographically characterized compounds as a starting point a walk is taken through the electronic and structural properties of endohedral metallofullerenes.
Journal ArticleDOI
When metal clusters meet carbon cages: endohedral clusterfullerenes
Shangfeng Yang,Tao Wei,Fei Jin +2 more
TL;DR: This review article presents an exhaustive review on all types of endohedral clusterfullerenes reported to date, including their discoveries, syntheses, separations, molecular structures and properties as well as their potential applications in versatile fields such as biomedicine, energy conversion, and so on.
Journal ArticleDOI
Bonding in Endohedral Metallofullerenes as Studied by Quantum Theory of Atoms in Molecules
TL;DR: Analysis of the delocalization indices and bond critical point (BCP) indicators revealed that all types of bonding in EMFs exhibit a high degree of covalency, and the ionic model is reasonable only for the Ca-based EMFs.
Journal ArticleDOI
Endohedral clusterfullerenes—playing with cluster and cage sizes
Lothar Dunsch,Shangfeng Yang +1 more
TL;DR: The special situation in nitride clusterfullerene synthesis is described in detail and the optimum conditions for the production of nitride clustersfullerenes as the main product in fullerene synthesisation are discussed.
Journal ArticleDOI
Metal Sulfide in a C82 Fullerene Cage: A New Form of Endohedral Clusterfullerenes
TL;DR: The metal sulfide (M(2)S) has been stabilized within a fullerene cage for the first time andMetal-sulfur and metal-carbon cage bonds with a high degree of covalency are formed.
References
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Fast evaluation of density functional exchange-correlation terms using the expansion of the electron density in auxiliary basis sets
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Encapsulation of Molecular Hydrogen in Fullerene C60 by Organic Synthesis
TL;DR: A four-step organic reaction that completely closes a 13-membered ring orifice of an open-cage fullerene is reported that can be used to synthesize a fullerenes C60 encapsulating molecular hydrogen, which can be isolated as a pure product.
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100% encapsulation of a hydrogen molecule into an open-cage fullerene derivative and gas-phase generation of H2@C60.
TL;DR: Upon matrix-assisted laser desorption/ionization mass spectroscopy, the removal of organic addends from the fullerene derivative 1 encapsulating H2 and restoration of the pristine C60 cage, which retains approximately one-third of incorporated H2, have been observed.
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Endohedral nitride cluster fullerenes: Formation and spectroscopic analysis of L3−xMxN@C2n (0≤x≤3; N=39,40)
TL;DR: In this article, the class of endohedral fullerenes is demonstrated in its large variety by the new type of nitride cluster fullerene, Sc3N@C80.