[Show abstract][Hide abstract] ABSTRACT: A hydrogen-containing endohedral metallofullerene, Sc4C2H@Ih-C80, was synthesized and its paramagnetism was measured by the low-temperature EPR spectrometry with a broad EPR signal. The electron-spin excitation by implanting H-atom would be a new method for preparation of stable paramagnetic metallofullerenes.
Chemical Communications 08/2014; · 6.38 Impact Factor
[Show abstract][Hide abstract] ABSTRACT: By means of the density functional theory calculations, two C88(D2:35)-based endohedral fullerenes, Lu3C2@C88(D2:35) and Lu3N@C88(D2:35) which encapsulate tri-lutetium carbide and tri-lutetium nitride cluster were investigated. For the cores in Lu3C2@C88 and Lu3N@C88, the trivalent C2 and N respectively template a butterfly-shaped endohedral moiety and a planar tri-lutetium cluster within the same D2-symmetric C88 cage. Moreover, Lu3N@C88 - D2 has a closed-shell electronic structure but for LuC3C2@C88 - D2, it owns an unpaired electron mainly localized on the internal Lu3C2 cluster. These results clearly showed that the core unit C2(3) as well as N3- play an important role in constructing molecular structures and electronic features of metallofullerenes. Furthermore, the electrochemical redox potentials, and vibrational frequencies of the two endofullerenes agree well with our experimental results. The electronic structures, ionization energies, electron affinities, inner clusters' dynamic motions of them have been predicted to further disclose the characters of these two metallofullerenes.
Journal of Nanoscience and Nanotechnology 03/2012; 12(3):2254-60. · 1.34 Impact Factor
[Show abstract][Hide abstract] ABSTRACT: We report the preparation, isolation, and spectroscopic characterizations of a novel endofullerene Lu3C2@C88, where a planar trimetallic carbide cluster Lu3C2 is encapsulated by D2-symmetric C88 cage. Meanwhile, the trimetallic nitride endofullerene Lu3N@C88 was also isolated and characterized for comparison. The results revealed that both metal carbide Lu3C2 and metal nitride Lu3N share the same D2-symmetric C88 cage. Theoretical studies revealed that the internal moieties supply the C88 cage with six electrons in both Lu3N@C88 and Lu3C2@C88 cases; however, Lu3N@C88 has a closed-shell electronic structure and Lu3C2@C88 owns an unpaired electron localized on the internal [Lu3C2]6+ moiety. The different molecular electronic structures of Lu3C2@C88 and Lu3N@C88 lead to distinct differences on both the UV−vis absorption spectral features and their electrochemical redox properties.
The Journal of Physical Chemistry C 12/2010; 115(2). · 4.84 Impact Factor
[Show abstract][Hide abstract] ABSTRACT: The endohedral fullerene Sc(3)NC@C(80)-I(h) has been synthesized and characterized; it has an unprecedented planar quinary cluster in a fullerene cage. It is also the first chemical compound in which the presence of an unprecedented (NC)(3-) trianion has been disclosed. The fascinating intramolecular dynamics in Sc(3)NC@C(80)-I(h) enables the whole molecule to display high polarity and promising ferroelectricity. This finding inspires the possibility that such a planar quinary cluster may be useful in constructing many other endohedral fullerenes.
Journal of the American Chemical Society 11/2010; 132(46):16362-4. · 11.44 Impact Factor
[Show abstract][Hide abstract] ABSTRACT: For the first time, we have produced the stable compound Sc(4)C(2)@C(80)-I(h) and characterized it as a metal carbide endofullerene by FTIR and Raman spectroscopies in combination with DFT calculations. Furthermore, DFT calculations have demonstrated that this molecule has a Russian-doll-type structure, C(2)@Sc(4)@C(80).
Journal of the American Chemical Society 10/2009; 131(46):16646-7. · 11.44 Impact Factor
[Show abstract][Hide abstract] ABSTRACT: PPA nanobelts were synthesized using nanocopper particles as catalysts in the gas-phase polymerization of phenylacetylene. This route offers several advantages over the conventional method: copper is used instead of expensive noble metal catalysts; gas-phase reaction avoids the use of toxic organic solvents; highly crystalline PPA nanobelt arrays can be produced. PPA nanobelts were characterized by XRD, SEM, TEM, AFM, and DSC techniques. The PPA nanobelts were highly crystalline and have the cis-specific conformation. The I−V characteristics of a single nanobelt with different doped levels were characterized. All three belts show semiconductor features. An undoped PPA belt has the largest insulating gap (about 10 V). Doping the nanobelts with iodine significantly decreases the gap. The belt that underwent 30 min of iodine doping is nearly a conductor.
Journal of the American Chemical Society 11/2007; 129(43):12922-3. · 11.44 Impact Factor