Communication

Inorganic Double-Helix Structures of Unusually Simple Lithium–Phosphorus Species†

  1. Alexander S. Ivanov1,
  2. Dr. Andrew J. Morris2,
  3. Prof. Dr. Konstantin V. Bozhenko3,
  4. Prof. Dr. Chris J. Pickard2,
  5. Prof. Dr. Alexander I. Boldyrev1,*

Article first published online: 23 JUL 2012

DOI: 10.1002/anie.201201843

Issue

Angewandte Chemie International Edition

Angewandte Chemie International Edition

Volume 51, Issue 33, pages 8330–8333, August 13, 2012

Additional Information

How to Cite

Ivanov, A. S., Morris, A. J., Bozhenko, K. V., Pickard, C. J. and Boldyrev, A. I. (2012), Inorganic Double-Helix Structures of Unusually Simple Lithium–Phosphorus Species . Angew. Chem. Int. Ed., 51: 8330–8333. doi: 10.1002/anie.201201843

Author Information

  1. 1

    Department of Chemistry and Biochemistry, Utah State University, Logan, UT 84322 (USA) http://ion.chem.usu.edu/∼boldyrev/

  2. 2

    Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT (UK)

  3. 3

    Department of Physical and Colloidal Chemistry, Peoples' Friendship University of Russia, 6 Miklukho-Maklaya St., Moscow 117198 (Russian Federation)

*Department of Chemistry and Biochemistry, Utah State University, Logan, UT 84322 (USA) http://ion.chem.usu.edu/∼boldyrev/

  1. †

    This work was supported by the National Science Foundation (grant numberCHE-1057746). The computational resource, the Uinta cluster supercomputer, was provided through the National Science Foundation under grant number CTS-0321170 with matching funds provided by Utah State University. A.J.M. and C.J.P. were funded by the Engineering and Physical Sciences Research Council (EPSRC) of the UK.

Publication History

  1. Issue published online: 7 AUG 2012
  2. Article first published online: 23 JUL 2012
  3. Manuscript Revised: 29 JUN 2012
  4. Manuscript Received: 7 MAR 2012

Funded by

  • National Science Foundation. Grant Number: CHE-1057746
  • National Science Foundation. Grant Number: CTS-0321170

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Keywords:

  • ab initio calculations;
  • clusters;
  • helical structures;
  • lithium;
  • phosphorus
Thumbnail image of graphical abstract

Theoretical evidence: The existence of inorganic double-helix structures at the atomic level is theoretically predicted. An unbiased quantum-chemical search for the global minimum structures of LixPx (x=5–9) species is performed. For the Li7P7–Li9P9 stoichiometries the global minimum structure has a peculiar double-helix form.

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