Nitrogen oxides under pressure: Stability, ionization, polymerization, and superconductivity

Dongxu Li, Artem R. Oganov, Xiao Dong, Xiang Feng Zhou, Qiang Zhu, Guangrui Qian, Huafeng Dong

Результат исследований: Вклад в журналСтатьярецензирование

8 Цитирования (Scopus)

Аннотация

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 0K and up to 500GPa though ab initio evolutionary simulations. Results show that two phase transformations of stable molecular NO2 occur at 7 and 64GPa, and followed by decomposition of NO2 at 91GPa. All of the NO+NO3- structures are found to be metastable at T=0K, 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 C2/c structure at 51GPa. NO becomes thermodynamically stable at 198GPa. This polymeric phase is superconducting (Tc=2.0K) and contains a -N-N- backbone.

Язык оригиналаАнглийский
Номер статьи16311
ЖурналScientific Reports
Том5
DOI
СостояниеОпубликовано - 17 нояб. 2015

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