文章基本信息

标题：Nitrogen oxides under pressure: stability, ionization, polymerization and superconductivity
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作者：Dongxu Li ; Artem R. Oganov ; Xiao Dong 等
期刊名称：Scientific Reports
电子版ISSN：2045-2322
出版年度：2015
卷号：5
期号：1
DOI：10.1038/srep16311
语种：English
出版社：Springer Nature
摘要：Nitrogen oxides are textbook class of molecular compounds, with extensive industrial applications. Nitrogen and oxygen are also among the most abundant elements in the universe. We explore the N-O system at 0 K and up to 500 GPa though ab initio evolutionary simulations. Results show that two phase transformations of stable molecular NO₂ occur at 7 and 64 GPa, and followed by decomposition of NO₂ at 91 GPa. All of the NO⁺NO₃⁻ structures are found to be metastable at T = 0 K, so experimentally reported ionic NO⁺NO₃⁻ is either metastable or stabilized by temperature. N₂O₅ becomes stable at 9 GPa, and transforms from P -1 to C 2/ c structure at 51 GPa. NO becomes thermodynamically stable at 198 GPa. This polymeric phase is superconducting ( T _c = 2.0 K) and contains a -N-N- backbone.