All-nitrogen analogue of ozone: Li3N3 species

Jared K. Olson; Alexander S. Ivanov; Alexander I. Boldyrev

doi:10.1002/chem.201402572

All-nitrogen analogue of ozone: Li₃N₃ species

Jared K. Olson, Alexander S. Ivanov, Alexander I. Boldyrev

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

11 Scopus citations

Abstract

A theoretical study of ozone isoelectronic Li₃N₃ species has been performed. Ab initio electronic structure calculations prove the viability of the ozone-like Li₃N₃ molecule that might become synthesized. The predicted Li₃N₃ species with a novel N₃^3- molecular motif possess structural and chemical bonding features similar to that of O₃ molecules and can thus be considered as an "all-nitrogen ozone".

Original language	English
Pages (from-to)	6636-6640
Number of pages	5
Journal	Chemistry - A European Journal
Volume	20
Issue number	22
DOIs	https://doi.org/10.1002/chem.201402572
State	Published - May 26 2014
Externally published	Yes

Keywords

ab initio calculations
azenides
clusters
lithium
nitrogen
polyanions

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10.1002/chem.201402572

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abstract = "A theoretical study of ozone isoelectronic Li3N3 species has been performed. Ab initio electronic structure calculations prove the viability of the ozone-like Li3N3 molecule that might become synthesized. The predicted Li3N3 species with a novel N33- molecular motif possess structural and chemical bonding features similar to that of O3 molecules and can thus be considered as an {"}all-nitrogen ozone{"}.",

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AU - Ivanov, Alexander S.

AU - Boldyrev, Alexander I.

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Y1 - 2014/5/26

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AB - A theoretical study of ozone isoelectronic Li3N3 species has been performed. Ab initio electronic structure calculations prove the viability of the ozone-like Li3N3 molecule that might become synthesized. The predicted Li3N3 species with a novel N33- molecular motif possess structural and chemical bonding features similar to that of O3 molecules and can thus be considered as an "all-nitrogen ozone".

KW - ab initio calculations

KW - azenides

KW - clusters

KW - lithium

KW - nitrogen

KW - polyanions

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All-nitrogen analogue of ozone: Li₃N₃ species

Abstract

Keywords

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