All-nitrogen analogue of ozone: Li3N3 species

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

Research output: Contribution to journalArticlepeer-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 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".

Original languageEnglish
Pages (from-to)6636-6640
Number of pages5
JournalChemistry - A European Journal
Volume20
Issue number22
DOIs
StatePublished - May 26 2014
Externally publishedYes

Funding

FundersFunder number
National Science FoundationCHE-1057746
National Science Foundation1057746

    Keywords

    • ab initio calculations
    • azenides
    • clusters
    • lithium
    • nitrogen
    • polyanions

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