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

Abstract
HTML
Reference
Related

PDF

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

[1]	Zhi-Jun Bai , Chang-Feng Jiao , Yuan Gao , Fu-Rong Xu . Searching for high-K isomers in the proton-rich A~80 mass region. Chinese Physics C, 2016, 40(9): 094102. doi: 10.1088/1674-1137/40/9/094102
[2]	YANG Qiong , WANG Hua-Lei , CHAI Qing-Zhen , LIU Min-Liang . Total Routhian surface calculations of triaxial or γ-soft propertiesin even-A N=76 isotones with 54≤Z≤68. Chinese Physics C, 2015, 39(9): 094102. doi: 10.1088/1674-1137/39/9/094102
[3]	CHEN Yu-Kai , LI Yu-Xiong , LI Wei-Min , HE Li-Juan . Theoretical analysis of BLM system for HLS Ⅱ. Chinese Physics C, 2015, 39(1): 017003. doi: 10.1088/1674-1137/39/1/017003
[4]	LIU Li-Juan , LIU Hui-Jun , CUI Ming-Qi , HU Yong-Feng , ZHENG Lei , ZHAO Yi-Dong , MA Chen-Yan , XI Shi-Bo , YANG Dong-Liang , GUO Zhi-Ying , WANG Jie . Determination of the calcium species in coal chars by Ca K-edge XANES analysis. Chinese Physics C, 2013, 37(2): 028003. doi: 10.1088/1674-1137/37/2/028003
[5]	ZHENG Lei , ZHAO Yi-Dong , TANG Kun , MA Chen-Yan , HAN Yong , CUI Ming-Qi . Total electron yield mode for XANES measurements in the energy region of 2.1--6.0 keV. Chinese Physics C, 2011, 35(2): 199-202. doi: 10.1088/1674-1137/35/2/018
[6]	BAO Liang-Man , LIN Jun , LIU Wei , LU Wen-Zhong , ZHANG Gui-Lin , LI Yan , MA Chen-Yan , ZHAO Yi-Dong , HE Wei , HU Tian-Dou . Investigation of sulfur speciation in particles from small coal-burning boiler by XANES spectroscopy. Chinese Physics C, 2009, 33(11): 1001-1005. doi: 10.1088/1674-1137/33/11/014
[7]	BAO Liang-Man , ZHANG Gui-Lin , ZHANG Yuan-Xun , LI Yan , LIN Jun , LIU Wei , CAO Qing-Chen , ZHAO Yi-Dong , MA Chen-Yan , HAN Yong . Transfer characterization of sulfur from coal-burning emission to plant leaves by PIXE and XANES. Chinese Physics C, 2009, 33(11): 1010-1015. doi: 10.1088/1674-1137/33/11/016
[8]	MA Qiao-Sheng , ZHOU Chuan-Min , WU Yong . Theoretical investigation of a backward wave oscillator. Chinese Physics C, 2008, 32(4): 290-293. doi: 10.1088/1674-1137/32/4/010
[9]	CHEN Yong-Bo , SHEN Shui-Fa , XU Fu-Rong , ZHENG Shi-Jie . Newly Discovered Candidate of the Member of Three-Phonon Multiplet in ⁷⁶Se. Chinese Physics C, 2007, 31(7): 642-646.
[10]	GUO Xiao-Yun , CHU Wang-Sheng , GONG Wei-Min , DONG Yu-Hui , XIE Ya-Ning , YANG Fei-Fei , Maurizio Benfatto , WU Zi-Yu . MXAN Analysis of the XANES Energy Region of LiPDF. Chinese Physics C, 2007, 31(2): 199-203.
[11]	CHEN Dong-Liang , WU Zi-Yu , WEI Shi-Qiang . MS-XANES Studies on the Interface Effect of Semiconductor InSb Nanoparticles Embedded in a-SiO₂ Matrix. Chinese Physics C, 2006, 30(5): 476-480.
[12]	SHEN Shui-Fa , LI Yan , GU Jia-Hui . New Low-spin Levels in ⁷⁶Se and Discussion of Its Yrast Band Structure. Chinese Physics C, 2005, 29(2): 139-146.
[13]	HU Rong , WU Zi-Yu , LIU Jing , XIE Ya-Ning , HU Tian-Dou , ZHANG Jing , FENG Wei-Yue , CHAI Zhi-Fang . XANES Investigation of Chromium Valence State in Yeast Biomass. Chinese Physics C, 2004, 28(1): 100-103.
[14]	JI Yun-Liang , HU Rong , WU Zi-Yu , GUO Lin , XU Hui-Bin , ZHANG Jing , XIE Ya-Ning , HU Tian-Dou . XANES Investigation of Synthesized Nano-ZnO Capped by DDAB. Chinese Physics C, 2003, 27(4): 367-370.
[15]	WU HuiFang , HUANG Tao . Half-Life and the Nuclear Matrix Element of the 2νββ Decay in ⁷⁶Ge. Chinese Physics C, 2000, 24(6): 589-592.
[16]	Dong Yubing . Effects of Negative Energy Components on N and Δ Spectra. Chinese Physics C, 1995, 19(S2): 191-197.
[17]	Liu Xin , Ye Yanlin , Jiang Dongxing , Lu Xiting , Liu Hongtao . Absolute Efficiency of A φ76mm×100mm BGO Scintillation Detector. Chinese Physics C, 1994, 18(S2): 129-134.
[18]	Liu Xin , Ye Yanlin , Jiang Dongxing , Lu Xiting , Liu Hongtao . Intrinsic Efficiency of A Φ76mm×100mm BGO Scintillation Detector. Chinese Physics C, 1994, 18(6): 496-502.
[19]	YE Yan-Lin , LIU Xin , JIANG Dong-Xing , LU Xi-Ting , LIU Hong-Tao , LIN Jun-Song , ZHOU Chang-Chun . Performance of A 76-By 100-mm BGO Detector. Chinese Physics C, 1992, 16(4): 297-300.
[20]	ZHAO ZHI-ZHENG , SUN XI-JUN . LIFETIME MEASUREMENTS OF EXCITED STATES IN ⁷⁶Kr. Chinese Physics C, 1982, 6(2): 255-260.

Access

Get Citation

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

RIS(for EndNote,Reference Manager,ProCite)

BibTex

Txt

Milestone

Received: 2008-12-17
Revised: 2009-03-31

Article Metric

Article Views(2864)
PDF Downloads(689)
Cited by(0)

Policy on re-use

To reuse of subscription content published by CPC, the users need to request permission from CPC, unless the content was published under an Open Access license which automatically permits that type of reuse.

通讯作者: 陈斌, bchen63@163.com

1.
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.

HTML

Reference (1)

Theoretical XANES spectra for C₇₆ isomers

Abstract：

References

Access

Article Metrics

Metrics

通讯作者: 陈斌, bchen63@163.com

Email This Article

Theoretical XANES spectra for C₇₆ isomers

Corresponding author: ZHAO Ting,

HTML

目录

Theoretical XANES spectra for C76 isomers

Abstract：

References

Access

Article Metrics

Metrics

通讯作者: 陈斌, bchen63@163.com

Email This Article

Theoretical XANES spectra for C76 isomers

Corresponding author: ZHAO Ting,

HTML

目录

Theoretical XANES spectra for C₇₆ isomers

Theoretical XANES spectra for C₇₆ isomers