Journal of Physical Chemistry C, volume 121, issue 21, pages 11037-11046

Emergence of Novel Polynitrogen Molecule-like Species, Covalent Chains, and Layers in Magnesium–Nitrogen Mg_xN_y Phases under High Pressure

Shuyin Yu ^{1, 2}

Bowen Huang ³

Qingfeng Zeng ^{1, 2}

A. R. Oganov ^{2, 4, 5, 6}

LITONG ZHANG ¹

Gilles Frapper ³

Hide authors affiliations Show authors affiliations: 6 affiliations

Science and Technology on Thermostructural Composite Materials Laboratory, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi’an, Shaanxi 710072, China |

International Center for Materials Discovery, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi’an, Shaanxi 710072, China |

IC2MP UMR 7285, Université de Poitiers - CNRS, 4, rue Michel Brunet TSA 51106−86073 Cedex 9 Poitiers, France |

⁴

Skolkovo Institute of Science and Technology, 3 Nobel Street, Moscow 143026, Russia |

⁵

Department of Geosciences, Center for Materials by Design, and Institute for Advanced Computational Science, State University of New York, Stony Brook, New York 11794-2100, United States |

⁶

Moscow Institute of Physics and Technology, Dolgoprudny, Moscow region 141700, Russia |

Publication type: Journal Article

Publication date: 2017-05-11

American Chemical Society (ACS)

Journal: Journal of Physical Chemistry C

Quartile SCImago

Quartile WOS

Impact factor: 3.7

ISSN: 19327447, 19327455

DOI: 10.1021/acs.jpcc.7b00474

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Surfaces, Coatings and Films

Electronic, Optical and Magnetic Materials

Physical and Theoretical Chemistry

General Energy

Abstract

Stable structures and stoichiometries of binary Mg–N compounds are explored at pressures from ambient up to 300 GPa using ab initio evolutionary simulations. In addition to Mg3N2, we identified five nitrogen-rich compositions (MgN4, MgN3, MgN2, Mg2N3, and Mg5N7) and three magnesium-rich ones (Mg5N3, Mg4N3 and Mg5N4), which have stability fields on the phase diagram. These compounds have peculiar structural features, such as N2 dumbbells, bent N3 units, planar SO3-like N(N)3 units, N6 six-membered rings, 1D polythiazyl S2N2-like nitrogen chains, and 2D polymeric nitrogen nets. The dimensionality of the nitrogen network decreases as magnesium content increases; magnesium atoms act as a scissor by transferring valence electrons to the antibonding states of nitrogen sublattice. In this context, pressure acts as a bonding glue in the nitrogen sublattice, enabling the emergence of polynitrogen molecule-like species and nets. In general, Zintl–Klemm concept and molecular orbital analysis proved useful for ration...

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American Chemical Society (ACS)	American Chemical Society (ACS), 20, 25% American Chemical Society (ACS) 20 publications, 25%
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Yu S. et al. Emergence of Novel Polynitrogen Molecule-like Species, Covalent Chains, and Layers in Magnesium–Nitrogen MgxNy Phases under High Pressure // Journal of Physical Chemistry C. 2017. Vol. 121. No. 21. pp. 11037-11046.

GOST all authors (up to 50) Copy

Yu S., Huang B., Zeng Q., Oganov A. R., ZHANG L., Frapper G. Emergence of Novel Polynitrogen Molecule-like Species, Covalent Chains, and Layers in Magnesium–Nitrogen MgxNy Phases under High Pressure // Journal of Physical Chemistry C. 2017. Vol. 121. No. 21. pp. 11037-11046.

RIS |

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RIS Copy

TY - JOUR

DO - 10.1021/acs.jpcc.7b00474

UR - https://doi.org/10.1021/acs.jpcc.7b00474

TI - Emergence of Novel Polynitrogen Molecule-like Species, Covalent Chains, and Layers in Magnesium–Nitrogen MgxNy Phases under High Pressure

T2 - Journal of Physical Chemistry C

AU - ZHANG, LITONG

AU - Yu, Shuyin

AU - Frapper, Gilles

AU - Huang, Bowen

AU - Zeng, Qingfeng

AU - Oganov, A. R.

PY - 2017

DA - 2017/05/11 00:00:00

PB - American Chemical Society (ACS)

SP - 11037-11046

IS - 21

VL - 121

SN - 1932-7447

SN - 1932-7455

ER -

BibTex |

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BibTex Copy

@article{2017_Yu,

author = {LITONG ZHANG and Shuyin Yu and Gilles Frapper and Bowen Huang and Qingfeng Zeng and A. R. Oganov},

title = {Emergence of Novel Polynitrogen Molecule-like Species, Covalent Chains, and Layers in Magnesium–Nitrogen MgxNy Phases under High Pressure},

journal = {Journal of Physical Chemistry C},

year = {2017},

volume = {121},

publisher = {American Chemical Society (ACS)},

month = {may},

url = {https://doi.org/10.1021/acs.jpcc.7b00474},

number = {21},

pages = {11037--11046},

doi = {10.1021/acs.jpcc.7b00474}

}

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Yu., Shuyin, et al. “Emergence of Novel Polynitrogen Molecule-like Species, Covalent Chains, and Layers in Magnesium–Nitrogen MgxNy Phases under High Pressure.” Journal of Physical Chemistry C, vol. 121, no. 21, May. 2017, pp. 11037-11046. https://doi.org/10.1021/acs.jpcc.7b00474.

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Journal of Physical Chemistry C

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19327447 (Print)
19327455 (Electronic)

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