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

Authors


  • 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.

Abstract

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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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