Structure determination of an amorphous compound AlB4H11.

Chen, Xuenian; Zhang, Yongsheng; Wang, Yongli; Zhou, Wei; Knight, Douglas A; Yisgedu, Teshome; Huang, Zhenguo; Lingam, Hima; Billet, Beau; Udovic, Terrence J; Brown, Gilbert M; Shore, Sheldon; Wolverton, Christopher; Zhao, J. -C.

doi:10.1039/c2sc21100a

Title: Structure determination of an amorphous compound AlB4H11.

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Abstract

The structure of the amorphous aluminoborane compound AlB4H11 was identified through a collaborative study closely coupling a first-principles density functional based approach with experimental measurements using IR, NMR, and neutron vibrational spectroscopy (NVS). The AlB4H11 structure was found to contain distinct [BH4] and [B3H7] units without any [AlH4] units. It forms a [B3H7] Al(BH4) polymer chain with the [BH4] units twisted relative to each other perpendicular to the chain direction and bonded to Al, and a chain backbone consists of [B3H7] and Al where the [B3H7] unit exhibits a triangular boron configuration. The computed lowest energy structure shows good agreement with results of IR, NVS and NMR spectra; this agreement demonstrates the extended applicability of the structure prediction approach to the prediction of even amorphous compounds.

Authors:

Chen, Xuenian ^[1]; Zhang, Yongsheng ^[2]; Wang, Yongli ^[2]; Zhou, Wei ^[3]; Knight, Douglas A ^[4]; Yisgedu, Teshome ^[1]; Huang, Zhenguo ^[1]; Lingam, Hima ^[1]; Billet, Beau ^[1]; Udovic, Terrence J ^[4]; Brown, Gilbert M ^[4]; Shore, Sheldon ^[1]; Wolverton, Christopher ^[2]; Zhao, J. -C. ^[1]

Ohio State University
Northwestern University, Evanston
National Institute of Standards and Technology (NIST)
ORNL

Publication Date:: Sun Jan 01 00:00:00 EST 2012

Research Org.:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE Office of Energy Efficiency and Renewable Energy (EERE)

OSTI Identifier:: 1069318

DOE Contract Number:: DE-AC05-00OR22725

Resource Type:: Journal Article

Journal Name:: Chemical Science

Additional Journal Information:: Journal Volume: 3; Journal Issue: 11; Journal ID: ISSN 2041--6520

Country of Publication:: United States

Language:: English

Citation Formats


                    Chen, Xuenian, Zhang, Yongsheng, Wang, Yongli, Zhou, Wei, Knight, Douglas A, Yisgedu, Teshome, Huang, Zhenguo, Lingam, Hima, Billet, Beau, Udovic, Terrence J, Brown, Gilbert M, Shore, Sheldon, Wolverton, Christopher, and Zhao, J. -C. Structure determination of an amorphous compound AlB4H11..  United States: N. p., 2012. 
        Web.  doi:10.1039/c2sc21100a.

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                    Chen, Xuenian, Zhang, Yongsheng, Wang, Yongli, Zhou, Wei, Knight, Douglas A, Yisgedu, Teshome, Huang, Zhenguo, Lingam, Hima, Billet, Beau, Udovic, Terrence J, Brown, Gilbert M, Shore, Sheldon, Wolverton, Christopher, & Zhao, J. -C. Structure determination of an amorphous compound AlB4H11..  United States.  https://doi.org/10.1039/c2sc21100a

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                    Chen, Xuenian, Zhang, Yongsheng, Wang, Yongli, Zhou, Wei, Knight, Douglas A, Yisgedu, Teshome, Huang, Zhenguo, Lingam, Hima, Billet, Beau, Udovic, Terrence J, Brown, Gilbert M, Shore, Sheldon, Wolverton, Christopher, and Zhao, J. -C. 2012.  
        "Structure determination of an amorphous compound AlB4H11.".  United States.  https://doi.org/10.1039/c2sc21100a.

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@article{osti_1069318,

  title        = {Structure determination of an amorphous compound AlB4H11.},

  author       = {Chen, Xuenian and Zhang, Yongsheng and Wang, Yongli and Zhou, Wei and Knight, Douglas A and Yisgedu, Teshome and Huang, Zhenguo and Lingam, Hima and Billet, Beau and Udovic, Terrence J and Brown, Gilbert M and Shore, Sheldon and Wolverton, Christopher and Zhao, J. -C.},

  abstractNote = {The structure of the amorphous aluminoborane compound AlB4H11 was identified through a collaborative study closely coupling a first-principles density functional based approach with experimental measurements using IR, NMR, and neutron vibrational spectroscopy (NVS). The AlB4H11 structure was found to contain distinct [BH4] and [B3H7] units without any [AlH4] units. It forms a [B3H7] Al(BH4) polymer chain with the [BH4] units twisted relative to each other perpendicular to the chain direction and bonded to Al, and a chain backbone consists of [B3H7] and Al where the [B3H7] unit exhibits a triangular boron configuration. The computed lowest energy structure shows good agreement with results of IR, NVS and NMR spectra; this agreement demonstrates the extended applicability of the structure prediction approach to the prediction of even amorphous compounds.},

  doi          = {10.1039/c2sc21100a},

  url          = {https://www.osti.gov/biblio/1069318},
  journal      = {Chemical Science},

  issn         = {2041--6520},

  number       = 11,

  volume       = 3,

  place        = {United States},

  year         = {Sun Jan 01 00:00:00 EST 2012},

  month        = {Sun Jan 01 00:00:00 EST 2012}

}

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