Journal of Chemical Physics, volume 147, issue 23, pages 234701
Novel rubidium poly-nitrogen materials at high pressure
Publication type: Journal Article
Publication date: 2017-12-15
Journal:
Journal of Chemical Physics
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 4.4
ISSN: 00219606, 10897690
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
First-principles crystal structure search is performed to predict novel rubidium poly-nitrogen materials at high pressure by varying the stoichiometry, i.e., relative quantities of the constituent rubidium and nitrogen atoms. Three compounds of high nitrogen content, RbN5, RbN2, and Rb4N6, are discovered. Rubidium pentazolate (RbN5) becomes thermodynamically stable at pressures above 30 GPa. The charge transfer from Rb to N atoms enables aromaticity in cyclo-N5− while increasing the ionic bonding in the crystal. Rubidium pentazolate can be synthesized by compressing rubidium azide (RbN3) and nitrogen (N2) precursors above 9.42 GPa, and its experimental discovery is aided by calculating the Raman spectrum and identifying the features attributed to N5− modes. The two other interesting compounds, RbN2 containing infinitely long single-bonded nitrogen chains and Rb4N6 consisting of single-bonded N6 hexazine rings, become thermodynamically stable at pressures exceeding 60 GPa. In addition to the compounds with high nitrogen content, Rb3N3, a new compound with 1:1 RbN stoichiometry containing bent N3 azides is found to exist at high pressures.
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Citations by publishers
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1 publication, 1.96%
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1 publication, 1.96%
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1 publication, 1.96%
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Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii
1 publication, 1.96%
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- We do not take into account publications without a DOI.
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- Statistics recalculated weekly.
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Williams A. S., Steele B. A., Oleynik I. Novel rubidium poly-nitrogen materials at high pressure // Journal of Chemical Physics. 2017. Vol. 147. No. 23. p. 234701.
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Williams A. S., Steele B. A., Oleynik I. Novel rubidium poly-nitrogen materials at high pressure // Journal of Chemical Physics. 2017. Vol. 147. No. 23. p. 234701.
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TY - JOUR
DO - 10.1063/1.5004416
UR - https://doi.org/10.1063/1.5004416
TI - Novel rubidium poly-nitrogen materials at high pressure
T2 - Journal of Chemical Physics
AU - Williams, Ashley S
AU - Steele, Brad A
AU - Oleynik, I.I.
PY - 2017
DA - 2017/12/15 00:00:00
PB - American Institute of Physics (AIP)
SP - 234701
IS - 23
VL - 147
SN - 0021-9606
SN - 1089-7690
ER -
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@article{2017_Williams,
author = {Ashley S Williams and Brad A Steele and I.I. Oleynik},
title = {Novel rubidium poly-nitrogen materials at high pressure},
journal = {Journal of Chemical Physics},
year = {2017},
volume = {147},
publisher = {American Institute of Physics (AIP)},
month = {dec},
url = {https://doi.org/10.1063/1.5004416},
number = {23},
pages = {234701},
doi = {10.1063/1.5004416}
}
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Williams, Ashley S., et al. “Novel rubidium poly-nitrogen materials at high pressure.” Journal of Chemical Physics, vol. 147, no. 23, Dec. 2017, p. 234701. https://doi.org/10.1063/1.5004416.