Polymerization of nitrogen in lithium azide

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

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Author(s)

  • Xiaoli Wang
  • Jianfu Li
  • Jorge Botana
  • Meiguang Zhang
  • Hongyang Zhu
  • And 4 others
  • Li Chen
  • Hongmei Liu
  • Tian Cui
  • Maosheng Miao

Detail(s)

Original languageEnglish
Article number164710
Journal / PublicationJournal of Chemical Physics
Volume139
Issue number16
Online published28 Oct 2013
Publication statusPublished - 28 Oct 2013

Link(s)

Abstract

Additional electrons can drastically change the bonding trend of light elements. For example, N atoms in alkali metal azides form the linear N3- anions instead of N2 molecules with the introduction of additional electrons. The effect of the additional electrons on the polymerization of N under pressure is important and thus far unclear. Using first principles density functional methods and the particle swarm optimization structure search algorithm, we systematically study the evolution of LiN3 structures under pressures up to 600 GPa. A stable structure featuring polymerized N under pressures higher than 375 GPa is identified for the first time. It consists of zig-zag N polymer chains that are formed by N5- five-member rings sharing N-N pairs. Throughout the stable pressure range, the structure is insulating and consists of N atoms in sp3 hybridizations. Comparing with the atomic and electronic structures of previous phases, our study completes the structural evolution of LiN3 under pressure and reveals the structural changes which are accompanied and driven by the change of atomic orbital hybridization, first from sp to sp2 and then from sp2 to sp3. © 2013 AIP Publishing LLC.

Research Area(s)

Citation Format(s)

Polymerization of nitrogen in lithium azide. / Wang, Xiaoli; Li, Jianfu; Botana, Jorge et al.
In: Journal of Chemical Physics, Vol. 139, No. 16, 164710, 28.10.2013.

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

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