Volume 101, Number 2, February 2013
|Number of page(s)||5|
|Section||Condensed Matter: Structural, Mechanical and Thermal Properties|
|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
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
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.