Journal of Chemical Physics, volume 139, issue 16, pages 164710

Polymerization of nitrogen in lithium azide.

Xiaoli Wang ^{1, 2, 3}

Jianfu Li ^{1, 4}

Jorge Botana ²

Meiguang Zhang ⁵

Hongyang Zhu ³

Chen Li ¹

Hongmei Liu ¹

Cui Tian ³

Maosheng Miao ^{2, 6}

Hide authors affiliations Show authors affiliations: 6 affiliations

Linyi University 1 Institute of Condensed Matter Physics, , Linyi 276005, People's Republic of China |

Beijing Computational Science Research Center 2 , Beijing 100084, People's Republic of China |

College of Physics 3 State Key Laboratory of Superhard Materials, , Jilin University, Changchun 130012, People's Republic of China |

⁴

City University of Hong Kong, Hong Kong SAR 4 Department of Physics and Materials Science, , People's Republic of China |

⁵

Technology, Baoji University of Arts and Sciences 5 Department of Physics and Information , Baoji 721016, People's Republic of China |

⁶

University of California, Santa Barbara 6 Materials Research Laboratory, , California 93110, USA |

Publication type: Journal Article

Publication date: 2013-10-28

American Institute of Physics (AIP)

Journal: Journal of Chemical Physics

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Quartile WOS

Impact factor: 4.4

ISSN: 00219606, 10897690

DOI: 10.1063/1.4826636

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Physical and Theoretical Chemistry

General Physics and Astronomy

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.

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American Chemical Society (ACS)	American Chemical Society (ACS), 20, 28.99% American Chemical Society (ACS) 20 publications, 28.99%
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World Scientific	World Scientific, 1, 1.45% World Scientific 1 publication, 1.45%
Wiley	Wiley, 1, 1.45% Wiley 1 publication, 1.45%
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	5 10 15 20

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Wang X. et al. Polymerization of nitrogen in lithium azide. // Journal of Chemical Physics. 2013. Vol. 139. No. 16. p. 164710.

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Wang X., Li J., Botana J., Zhang M., Zhu H., Chen Li, Liu H., Cui Tian, Miao M. Polymerization of nitrogen in lithium azide. // Journal of Chemical Physics. 2013. Vol. 139. No. 16. p. 164710.

RIS |

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RIS Copy

TY - JOUR

DO - 10.1063/1.4826636

UR - https://doi.org/10.1063/1.4826636

TI - Polymerization of nitrogen in lithium azide.

T2 - Journal of Chemical Physics

AU - Wang, Xiaoli

AU - Li, Jianfu

AU - Botana, Jorge

AU - Zhang, Meiguang

AU - Zhu, Hongyang

AU - Chen Li

AU - Liu, Hongmei

AU - Cui Tian

AU - Miao, Maosheng

PY - 2013

DA - 2013/10/28 00:00:00

PB - American Institute of Physics (AIP)

SP - 164710

IS - 16

VL - 139

SN - 0021-9606

SN - 1089-7690

ER -

BibTex |

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BibTex Copy

@article{2013_Wang,

author = {Xiaoli Wang and Jianfu Li and Jorge Botana and Meiguang Zhang and Hongyang Zhu and Chen Li and Hongmei Liu and Cui Tian and Maosheng Miao},

title = {Polymerization of nitrogen in lithium azide.},

journal = {Journal of Chemical Physics},

year = {2013},

volume = {139},

publisher = {American Institute of Physics (AIP)},

month = {oct},

url = {https://doi.org/10.1063/1.4826636},

number = {16},

pages = {164710},

doi = {10.1063/1.4826636}

}

MLA

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MLA Copy

Wang, Xiaoli, et al. “Polymerization of nitrogen in lithium azide..” Journal of Chemical Physics, vol. 139, no. 16, Oct. 2013, p. 164710. https://doi.org/10.1063/1.4826636.

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American Institute of Physics (AIP)

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Journal of Chemical Physics

Quartile SCImago

Quartile WOS

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4.4

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00219606 (Print)
10897690 (Electronic)

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Cui, Tian Shi