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

[1]

. Kroto H W, Heath J R, O'Brien S C et al. Nature (London),1985, 318: 162-1632. Nishibori E, Takata M, Sakata M et al. Angew. Chem. Int.Ed., 2001, 40: 2998-29993. Yamada M, Nakahodo T, Wakahara T et al. J. Am. Chem.Soc., 2005, 127: 14570-145714. Stevenson S, Rice G, Glass T et al. Nature, 1999, 401:55-575. Saunders, Jiménez-Vázquez H A, Cross R J et al. Science,1993, 259: 1428-14306. Fowler P W, Manolopoulos D E. An Atlas of Fullerenes.London: Clarendon Press, 1995. 68-937. Ettl R, Chao I, Diederich F. Nature, 1991, 353: 149-1528. Brena B, LUO Y. J. Chem. Phys., 2003, 119: 7139-71449. Bassan A, Nyberg M, LUO Y. Phys. Rev. B, 2002, 65:16540210. GAO Bin, LIU Lei, WU Zi-Yu et al. J. Chem. Phys., 2007,127: 16431411. Frisch M J, Trucks G W, Schlegel H B et al. GAUSSIAN03, Revision D.01, Gaussian, Inc., Wallingford CT, 200412. Kroto H W. Nature, 1987, 329: 529-53113. Colt O R, Scuseria G E. J. Phys. Chem., 1992, 96: 10265-1026814. ZHANG B L, WANG C Z, HO K M. Chem. Phys. Lett.,1992, 193: 225-23015. Austin S J, Fowler P W, Orlandi G. Chem. Phys. Lett.,1994, 226: 219-22516. LIN Yi, CAI Wen-Sheng, SHAO Xue-Guang. Journal ofMolecular Structure: THEOCHEM, 2006, 760: 153-15817. LEE P A et al. M. Rev. Mod. Phys., 1981, 53: 769-80618. Kuniko H et al. J. Am. Chem. Soc., 2004, 126: 15618-1562319. StoBe-deMon version 2.2. 2006, Hermann K, PetterssonL G M, Casida M E, Daul C, Goursot A, Koester A,Proynov E, St-Amant A, Salahub D R. Contributing au-thors: Carravetta V, Duarte H, Friedrich C, Godbout N,Guan J, Jamorski C, Leboeuf M, Leetmaa M, Nyberg M,Patchkovskii S, Pedocchi L, Sim F, Triguero L, Vela A20. Becke A D. Phys. Rev. A, 1988, 38: 3098-310021. Perdew J P. Phys. Rev. B, 1986, 33: 8822-882422. Kutzelnigg W, Fleischer U, Shindler M. NMR-Basic Princi-ples and Progress. Heidelberg: Springer-Verlag, 1990. Vol.23, p. 16523. Triguero L, Pettersson L G M, Agren H. Phys. Rev. B,1998, 58: 8097-811024. Triguero L, Plashkevych O, Pettersson L G M. J. ElectronSpectrosc. Relat. Phenom., 1999, 104: 195-20725. Langho P W. Electron-Molecule and Photon-MoleculeCollisions. New York: Plenum Press, 1979. 98-155

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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