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Issue 11, 2012
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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.

Graphical abstract: Structure determination of an amorphous compound AlB4H11

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Publication details

The article was received on 28 Jul 2012, accepted on 20 Aug 2012 and first published on 21 Aug 2012


Article type: Edge Article
DOI: 10.1039/C2SC21100A
Citation: Chem. Sci., 2012,3, 3183-3191
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    Structure determination of an amorphous compound AlB4H11

    X. Chen, Y. Zhang, Y. Wang, W. Zhou, D. A. Knight, T. B. Yisgedu, Z. Huang, H. K. Lingam, B. Billet, T. J. Udovic, G. M. Brown, S. G. Shore, C. Wolverton and J. Zhao, Chem. Sci., 2012, 3, 3183
    DOI: 10.1039/C2SC21100A

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