Theoretical XANES spectra for C<SUB>76</SUB> isomers

ZHAO Ting; GAO Bin; LIU Lei; YE Qing; CHU Wang-Sheng; WU Zi-Yu

doi:10.1088/1674-1137/33/11/005

Chinese Physics C> 2009, Vol. 33> Issue(11) : 954-959 DOI: 10.1088/1674-1137/33/11/005

Theoretical XANES spectra for C₇₆ isomers

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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.

References

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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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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

Theoretical XANES spectra for C₇₆ isomers

Corresponding author: ZHAO Ting,

Received Date: 2008-12-17

Accepted Date: 2009-03-31

Available Online: 2009-11-05

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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Theoretical XANES spectra for C₇₆ isomers

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Theoretical XANES spectra for C₇₆ isomers

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Theoretical XANES spectra for C76 isomers

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Theoretical XANES spectra for C76 isomers

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Theoretical XANES spectra for C₇₆ isomers

Theoretical XANES spectra for C₇₆ isomers