Impact factor of Chinese Physics C is 3.6 in 2023 Impact factor of Chinese Physics C is 3.6 in 2022 2021 Impact Factor 2.944
Advanced Search
×
近期发现有不法分子冒充我刊与作者联系，借此进行欺诈等不法行为，请广大作者加以鉴别，如遇诈骗行为，请第一时间与我刊编辑部联系确认（《中国物理C》（英文）编辑部电话：010-88235947,010-88236950），并作报警处理。
本刊再次郑重声明：
（1）本刊官方网址为cpc.ihep.ac.cn和https://iopscience.iop.org/journal/1674-1137
（2）本刊采编系统作者中心是投稿的唯一路径，该系统为ScholarOne远程稿件采编系统，仅在本刊投稿网网址（https://mc03.manuscriptcentral.com/cpc）设有登录入口。本刊不接受其他方式的投稿，如打印稿投稿、E-mail信箱投稿等，若以此种方式接收投稿均为假冒。
（3）所有投稿均需经过严格的同行评议、编辑加工后方可发表，本刊不存在所谓的“编辑部内部征稿”。如果有人以“编辑部内部人员”名义帮助作者发稿，并收取发表费用，均为假冒。
                  
《中国物理C》（英文）编辑部
2024年10月30日
Chinese Physics C> 2013, Vol. 37> Issue(3) : 038003 DOI: 10.1088/1674-1137/37/3/038003

Local hydrated structure of an Fe2+/Fe3+ aqueous solution: an investigation using a combination of molecular dynamics and X-ray absorption fine structure methods

  • The hydrated shell of both Fe2+ and Fe3+ aqueous solutions are investigated by using the molecular dynamics (MD) and X-ray absorption structure (XAS) methods. The MD simulations show that the first hydrated shells of both Fe2+ and Fe3+ are characterized by a regular octahedron with an Fe-O distance of 2.08Å for Fe2+ and 1.96Å for Fe3+, and rule out the occurrence of a Jahn-Teller distortion in the hydrated shell of an Fe2+ aqueous solution. The corresponding X-ray absorption near edge fine structure (XANES) calculation successfully reproduces all features in the XANES spectra in Fe2+ and Fe3+ aqueous solution. A feature that is located at energy 1 eV higher than the white line (WL) in an Fe3+ aqueous solution may be assigned to the contribution of the charge transfer.
      PCAS:
  • 加载中

  • References

    [1] Weare H. Rev. Mineral, 1987, 17: 143[2] Hochella F, Lower K, Maurice A et al. Science, 2008, 319: 1631[3] Kerisit S, Cooke J, Spagnoli D et al. J. Mater. Chem., 2005, 15: 1454[4] Spagnoli D, Cooke J, Kerisit S et al. J. Mater. Chem., 2006, 16: 1997[5] Valiev M, Kawai R, Adams A et al. J. Am. Chem. Soc., 2003, 125: 9926[6] Valiev M, YANG J, Adams A et al. J. Phys. Chem. B, 2007, 111: 13455[7] Clark L, Hobart E, Neu P. Chem. Rev., 1995, 95: 25[8] Franca F, Maurizio P, Alessandro T et al. Chemical Physics Letters, 1992, 199: 518[9] Tawun R, Bernd R. J. Phys. Chem. A, 2003, 107: 2324[10] Jarzecki A, Anbar D, Spiro G. J. Phys. Chem. A, 2004, 108: 2726[11] Tomasi J, Persico M. Chem. Rev., 1994, 94: 2027[12] Cossi M, Barone V, Cammi R. Chem. Phys. Lett., 1996, 255: 327[13] McWeeny R, Dierksen G. J. Chem. Phys., 1968, 49: 4852[14] Hay J, Wadt R. J. Chem. Phys., 1985, 82: 270[15] Wadt R, Hay J. J. Chem. Phys., 1985, 82: 284[16] Woon E et al. J. Chem. Phys., 1993, 98: 1358[17] Kendall A et al. J. Chem. Phys., 1992, 96: 6796[18] Giovanni C, Paola A, Nicolae P et al. J. Am. Chem. Soc., 2002, 124: 1968[19] Berendsen C, Van D, Van R. Comput. Phys. Commun., 1995, 95: 43[20] Darden T, York D, Pedersen L. J. Chem. Phys., 1993, 98: 10089[21] Berendsen C, Postma M, Van F et al. J. Comput. Phys., 1984, 81: 3684[22] Ankudinov L, Ravel B, Rehr J. Phys. Rev. B, 1998, 58: 7565[23] Rehr J, Ankudinov L. Coord. Chem., 2005, 249: 131[24] Joly Y. Phys. Rev. B, 1996, 53: 13029[25] Paola A, Roscioni M, Chillemi G et al. J. Am. Chem. Soc., 2006, 128: 1853

  • Access

    加载中

Get Citation
YE Qing, CHEN Xing, ZHOU Jing, ZHAO Hai-Feng, CHU Wang-Sheng, ZHENG Xu-Sheng and WU Zi-Yu. Local hydrated structure of an Fe2+/Fe3+ aqueous solution: an investigation using a combination of molecular dynamics and X-ray absorption fine structure methods[J]. Chinese Physics C, 2013, 37(3): 038003. doi: 10.1088/1674-1137/37/3/038003
YE Qing, CHEN Xing, ZHOU Jing, ZHAO Hai-Feng, CHU Wang-Sheng, ZHENG Xu-Sheng and WU Zi-Yu. Local hydrated structure of an Fe2+/Fe3+ aqueous solution: an investigation using a combination of molecular dynamics and X-ray absorption fine structure methods[J]. Chinese Physics C, 2013, 37(3): 038003.  doi: 10.1088/1674-1137/37/3/038003 shu
Milestone
Received: 2012-04-27
Revised: 2012-08-14
Article Metric

Article Views(2056)
PDF Downloads(308)
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

  1. 本站搜索
  2. 百度学术搜索
  3. 万方数据库搜索
  4. CNKI搜索

Email This Article

Title:
Email:

Local hydrated structure of an Fe2+/Fe3+ aqueous solution: an investigation using a combination of molecular dynamics and X-ray absorption fine structure methods

    Corresponding author: CHEN Xing,
    Corresponding author: WU Zi-Yu,
  • Received Date: 2012-04-27
  • Accepted Date: 2012-08-14
  • Available Online: 2013-03-05

Abstract: The hydrated shell of both Fe2+ and Fe3+ aqueous solutions are investigated by using the molecular dynamics (MD) and X-ray absorption structure (XAS) methods. The MD simulations show that the first hydrated shells of both Fe2+ and Fe3+ are characterized by a regular octahedron with an Fe-O distance of 2.08Å for Fe2+ and 1.96Å for Fe3+, and rule out the occurrence of a Jahn-Teller distortion in the hydrated shell of an Fe2+ aqueous solution. The corresponding X-ray absorption near edge fine structure (XANES) calculation successfully reproduces all features in the XANES spectra in Fe2+ and Fe3+ aqueous solution. A feature that is located at energy 1 eV higher than the white line (WL) in an Fe3+ aqueous solution may be assigned to the contribution of the charge transfer.

    HTML

Reference (1)

目录

Link
IOPScience
SCOAP3
arXiv
Chinese Physical Society
Journal information
Introduction
Editorial Board
Others
Subscribe
Contact us
QQ: 1307685413
Tel: +86-010-88235947
Fax: +86-010-88233126
E-mail: cpc@ihep.ac.cn

  • CPC Website

  • IOP Website

  • CPC WeChat

Copyright © Institute of High Energy Physics, Chinese Academy of Sciences, 19B Yuquan Road, Beijing 100049, China 京ICP备05002789号-1

Supported by: Beijing Renhe Information Technology Co. Ltd  E-mail: info@rhhz.net

/

DownLoad:  Full-Size Img  PowerPoint
Return
Return