Inorganic double-helix structures of unusually simple lithium-phosphorus species

Alexander S. Ivanov; Andrew J. Morris; Konstantin V. Bozhenko; Chris J. Pickard; Alexander I. Boldyrev

doi:10.1002/anie.201201843

Inorganic double-helix structures of unusually simple lithium-phosphorus species

Alexander S. Ivanov, Andrew J. Morris, Konstantin V. Bozhenko, Chris J. Pickard, Alexander I. Boldyrev

Research output: Contribution to journal › Article › peer-review

56 Scopus citations

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 Li _xP _x (x=5-9) species is performed. For the Li ₇P ₇-Li ₉P ₉ stoichiometries the global minimum structure has a peculiar double-helix form.

Original language	English
Pages (from-to)	8330-8333
Number of pages	4
Journal	Angewandte Chemie - International Edition
Volume	51
Issue number	33
DOIs	https://doi.org/10.1002/anie.201201843
State	Published - Aug 13 2012
Externally published	Yes

Keywords

ab initio calculations
clusters
helical structures
lithium
phosphorus

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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 Li xP x (x=5-9) species is performed. For the Li 7P 7-Li 9P 9 stoichiometries the global minimum structure has a peculiar double-helix form.",

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AU - Bozhenko, Konstantin V.

AU - Pickard, Chris J.

AU - Boldyrev, Alexander I.

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AB - 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 Li xP x (x=5-9) species is performed. For the Li 7P 7-Li 9P 9 stoichiometries the global minimum structure has a peculiar double-helix form.

KW - ab initio calculations

KW - clusters

KW - helical structures

KW - lithium

KW - phosphorus

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Inorganic double-helix structures of unusually simple lithium-phosphorus species

Abstract

Keywords

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