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

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...

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Bibliographic Details
Published in:Angewandte Chemie International Edition 2012-08, Vol.51 (33), p.8330-8333
Main Authors: Ivanov, Alexander S., Morris, Andrew J., Bozhenko, Konstantin V., Pickard, Chris J., Boldyrev, Alexander I.
Format: Article
Language:English
Subjects:
ab initio calculations
Atomic structure
clusters
helical structures
Lithium
phosphorus
Quantum chemistry
Searching
Stoichiometry
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Summary: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.
ISSN:1433-7851
1521-3773
DOI:10.1002/anie.201201843