Showing papers by "Xingfa Gao published in 2007"
TL;DR: One of the necessary conditions of stabilizing non‐IPR fullerenes: chemical derivatizations of either endohedral complexation or exohedral addition need to sufficiently stabilize all of the kinetically unstable 5/5 bonds of the cages.
Abstract: Recently, a new non-IPR chlorofullerene C(54)Cl(8) was isolated experimentally (Science 2004, 304, 699). To explore the ways to stabilize non-IPR fullerenes, the authors studied all of the possible isomers of C(54) fullerene and some of the C(54)Cl(8) isomers at PM3, B3LYP/3-21G, and B3LYP/6-31G* levels. Combined with analysis of pentagon distributions, bond resonance energies, and steric strains, C(54):540 with the least number of 5/5 bonds was determined to be the thermodynamically best isomer for the C(54)Cl(8). Based on C(54):540, the most probable structure of the experimental C(54)Cl(8) was elucidated. The results suggested one of the necessary conditions of stabilizing non-IPR fullerenes: chemical derivatizations of either endohedral complexation or exohedral addition need to sufficiently stabilize all of the kinetically unstable 5/5 bonds of the cages.
26 citations
TL;DR: The results of UV-vis absorption and fluorescence spectra indicate that C121 (I, II, III) behaves as an electron-acceptor similar to C60, significant for the C60 polymer in photochemical or photoelectronic applications in which C60=C=C60 can be an excellent basic unit of polymers.
Abstract: The photochemical and photophysical properties of the three C121 isomers (I, II, III) were investigated with MADLI-TOF-MS, UV−vis spectra, fluorescence spectra, absorption spectra of their DMA complexes, and theoretical calculations. The three isomers of C121 (I, II, III) have different stabilities under laser irradiation, but isomer I and isomer II show good stability against the heat-induced conversion between different isomers: No conversion between the isomers was found after heating the mixture of isomer I and isomer II at 353 K for 12 h in Ar atmosphere. The results of UV−vis absorption and fluorescence spectra indicate that interactions between two C60 moieties of C60CC60 in the ground and singlet states are not significant, C121 (I, II, III) behaves as an electron-acceptor similar to C60. These indicate that the formation of the fullerene chain structure (e.g., C60CC60) does not disturb the photochemical and photophysical properties of the C60 monomer itself, even that the properties were enhance...
8 citations
TL;DR: In this article, the electronic properties of metal atoms encaged in a fullerence cage were investigated using synchrotron X-ray photoelectron spectroscopy, and the results suggest that the inner metal atom can be efficiently modulated by surface chemistry of the fullerene cage.
Abstract: The electronic properties of the metal atoms encaged in a fullerence cage were investigated using synchrotron X-ray photoelectron spectroscopy. Systematic variations in photoemission of valence band of Gd@C82, Gd@C82(OH)12, and Gd@C82(OH)22 were observed in Gd 5p levels. The results suggest that the electronic properties of the inner metal atom can be efficiently modulated by surface chemistry of the fullerene cage.
8 citations
TL;DR: In this paper, it was found that Sc2@C84 or Sc2O3 could be "kicked" into the cavities of single wall carbon nanotubes (SWNTs) by reactor neutrons.
Abstract: It was found that Sc2@C84 or Sc2O3 could be “kicked” into the cavities of single wall carbon nanotubes (SWNTs) by reactor neutrons. Neutron irradiation also efficiently induces coalescing reactions between two fullerene cages with an atom-spacer, forming a C2m
=C=C2n
type of carbon nanomaterials. This process provides a new subject of studying interactions (and their consequences) of neutrons with nanoparticles, which may put new insights for neutron sciences.
3 citations