Journal of Physical Chemistry C, volume 122, issue 39, pages 22339-22344

Simple Route to Metal cyclo-N₅^– Salt: High-Pressure Synthesis of CuN₅

Jianfu Li ¹

Lei Sun ¹

Xiaoli Wang ^{1, 2}

Hongyang Zhu ^{1, 3}

Maosheng Miao ^{2, 4}

Hide authors affiliations Show authors affiliations: 4 affiliations

School of Physics and Electronic Engineering, Linyi University, Linyi 276005, P. R. China |

Beijing Computational Science Research Center, Beijing 100084, P. R. China |

Department of Physics and Engineering Physics, University of Tulsa, Tulsa, Oklahoma 74104, United States |

⁴

Department of Chemistry and Biochemistry, California State University, Northridge, California 91330, United States |

Publication type: Journal Article

Publication date: 2018-09-14

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.8b08924

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Surfaces, Coatings and Films

Electronic, Optical and Magnetic Materials

Physical and Theoretical Chemistry

General Energy

Abstract

A naked cyclo-N5– salt has yet to be recovered to ambient conditions, precluding its application as a high-energy density material for explosive or propulsion applications. Here, we suggest a simple route for the synthesis of a metal cyclo-N5– salt via compressing CuN6. Using first-principles calculations with structural search, we predict a CuN5 compound with a cyclo-N5– anion that is energetically favorite in the pressure range of 50–100 GPa. At ambient conditions, CuN5 comprises alternant-connected cyclo-N5– anions and Cu+ ions, forming a zigzag chain. The copper cyclo-N5– salt is thermodynamically stable with a 2.5 eV band gap at ambient conditions. Further analysis of electronic properties reveals that the Cu atoms not only contribute electrons to change the bonding state of N5 rings but also use empty outer-shell orbitals to accommodate lone pair electrons of N atoms, forming coordinate bonds to stabilize the system. This expands the known cyclo-N5– salt and indicates a simple route to its synthesis.

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American Chemical Society (ACS)	American Chemical Society (ACS), 10, 20% American Chemical Society (ACS) 10 publications, 20%
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Wiley	Wiley, 4, 8% Wiley 4 publications, 8%
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Springer Nature	Springer Nature, 2, 4% Springer Nature 2 publications, 4%
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Taylor & Francis	Taylor & Francis, 1, 2% Taylor & Francis 1 publication, 2%
American Physical Society (APS)	American Physical Society (APS), 1, 2% American Physical Society (APS) 1 publication, 2%
Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii	Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii, 1, 2% Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii 1 publication, 2%
	2 4 6 8 10

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Li J. et al. Simple Route to Metal cyclo-N5– Salt: High-Pressure Synthesis of CuN5 // Journal of Physical Chemistry C. 2018. Vol. 122. No. 39. pp. 22339-22344.

GOST all authors (up to 50) Copy

Li J., Sun L., Wang X., Zhu H., Miao M. Simple Route to Metal cyclo-N5– Salt: High-Pressure Synthesis of CuN5 // Journal of Physical Chemistry C. 2018. Vol. 122. No. 39. pp. 22339-22344.

RIS |

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RIS Copy

TY - JOUR

DO - 10.1021/acs.jpcc.8b08924

UR - https://doi.org/10.1021/acs.jpcc.8b08924

TI - Simple Route to Metal cyclo-N5– Salt: High-Pressure Synthesis of CuN5

T2 - Journal of Physical Chemistry C

AU - Li, Jianfu

AU - Sun, Lei

AU - Wang, Xiaoli

AU - Zhu, Hongyang

AU - Miao, Maosheng

PY - 2018

DA - 2018/09/14 00:00:00

PB - American Chemical Society (ACS)

SP - 22339-22344

IS - 39

VL - 122

SN - 1932-7447

SN - 1932-7455

ER -

BibTex |

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BibTex Copy

@article{2018_Li,

author = {Jianfu Li and Lei Sun and Xiaoli Wang and Hongyang Zhu and Maosheng Miao},

title = {Simple Route to Metal cyclo-N5– Salt: High-Pressure Synthesis of CuN5},

journal = {Journal of Physical Chemistry C},

year = {2018},

volume = {122},

publisher = {American Chemical Society (ACS)},

month = {sep},

url = {https://doi.org/10.1021/acs.jpcc.8b08924},

number = {39},

pages = {22339--22344},

doi = {10.1021/acs.jpcc.8b08924}

}

MLA

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MLA Copy

Li, Jianfu, et al. “Simple Route to Metal cyclo-N5– Salt: High-Pressure Synthesis of CuN5.” Journal of Physical Chemistry C, vol. 122, no. 39, Sep. 2018, pp. 22339-22344. https://doi.org/10.1021/acs.jpcc.8b08924.

Found error?

Publisher

American Chemical Society (ACS)

Journal

Journal of Physical Chemistry C

Quartile SCImago

Quartile WOS

Impact factor

3.7

ISSN

19327447 (Print)
19327455 (Electronic)