Theoretical XANES spectra for C76 isomers

  • Two isolated pentagon rule satisfying isomers of C76 are optimized. And 1(D2 isomer is reconfirmed to be the relative more stable one. The X-ray absorption near-edge structure (XANES) spectra are theoretically characterized by the hybrid density functional theory (DFT) method in combination with the full core-hole potentials. Isomer identification of XANES spectra for C76 is found and XANES spectra dependence on local structure of fullerene is discussed.

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ZHAO Ting, GAO Bin, LIU Lei, YE Qing, CHU Wang-Sheng and WU Zi-Yu. Theoretical XANES spectra for C76 isomers[J]. Chinese Physics C, 2009, 33(11): 954-959. doi: 10.1088/1674-1137/33/11/005
ZHAO Ting, GAO Bin, LIU Lei, YE Qing, CHU Wang-Sheng and WU Zi-Yu. Theoretical XANES spectra for C76 isomers[J]. Chinese Physics C, 2009, 33(11): 954-959.  doi: 10.1088/1674-1137/33/11/005 shu
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Received: 2008-12-17
Revised: 2009-03-31
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Theoretical XANES spectra for C76 isomers

    Corresponding author: ZHAO Ting,

Abstract: 

Two isolated pentagon rule satisfying isomers of C76 are optimized. And 1(D2 isomer is reconfirmed to be the relative more stable one. The X-ray absorption near-edge structure (XANES) spectra are theoretically characterized by the hybrid density functional theory (DFT) method in combination with the full core-hole potentials. Isomer identification of XANES spectra for C76 is found and XANES spectra dependence on local structure of fullerene is discussed.

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