Issue |
EPL
Volume 101, Number 2, February 2013
|
|
---|---|---|
Article Number | 26004 | |
Number of page(s) | 5 | |
Section | Condensed Matter: Structural, Mechanical and Thermal Properties | |
DOI | https://doi.org/10.1209/0295-5075/101/26004 | |
Published online | 07 February 2013 |
Novel high-pressure phase with pseudo-benzene “N6” molecule of LiN3
1 Department of Physics and information Technology, Baoji University of Arts and Sciences Baoji 721016, China
2 College of Chemistry and Chemical Engineering, Baoji University of Arts and Sciences Baoji 721013, China
3 School of Science, Xidian University - Xi'an 710071, China
4 National Laboratory of Superhard Materials, Jilin University - Changchun 130012, China
5 Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences - Changchun 130022, China
(a) zhmgbj@126.com
(b) zjwu@ciac.jl.cn
Received: 2 December 2012
Accepted: 14 January 2013
The pressure-induced formation of a hexagonal phase (P6/m, Z = 2) of LiN3 is predicted by particle swarm optimization (PSO) structural search at zero temperature and pressure of > 34.7 GPa. Compared to the ground-state insulator C2/m phase, the P6/m-LiN3 is found to possess a metallic feature dominated by the 2pz bands. Electron topological analysis revealed an intriguing phase change of nitrogen, from azide to novel pseudo-benzene “N6” molecules at the formation of the P6/m phase. The occurrence of this hexagonal phase follows the polymerization of the typical linear N3− anion molecular chains in the low-pressure molecular phases of LiN3 and is originated from the volume reduction favorable for a denser structure packing under compression.
PACS: 61.50.Ks – Crystallographic aspects of phase transformations; pressure effects / 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections / 71.20.-b – Electron density of states and band structure of crystalline solids
© EPLA, 2013
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