Open Access

Proceedings of the National Academy of Sciences (PNAS)

Proceedings of the National Academy of Sciences of the United States of America

, volume 113 , issue 40 , pages 11110-11115

Crystal structures and dynamical properties of dense CO ₂

YONG XUE ¹

Hanyu Liu ¹

Min Wu ²

Yansun Yao ¹

JOHN S. TSE ¹

Ranga Dias ³

Choong Shik Yoo ³

Hide authors affiliations Show authors affiliations: 3 affiliations

Department of Physics and Engineering Physics, University of Saskatchewan, Saskatoon, Canada S7N 5E2; |

College of Materials Science and Engineering, Zhejiang University of Technology, Hangzhou, 310014, People's Republic of China; |

Department of Chemistry, Washington State University, Pullman, WA 99164-2816 |

Publication type: Journal Article

Publication date: 2016-09-19

Proceedings of the National Academy of Sciences (PNAS)

Proceedings of the National Academy of Sciences of the United States of America

scimago Q1

wos Q1

SJR: 3.414

CiteScore: 16.5

Impact factor: 9.1

ISSN: 00278424, 10916490

DOI: 10.1073/pnas.1601254113

Copy DOI

PubMed ID: 27647887

Multidisciplinary

Abstract

Significance

Using multiple theoretical techniques, the temperature and pressure dependence of the structures and dynamics of dense CO ₂ were investigated. Near the transition to the extended structure, CO ₂ molecules were found to exhibit large-amplitude bending vibrations. A 4-coordinated Pna 2 ₁ structure (CO ₂ -V′) with a diffraction pattern similar to CO ₂ -V ( P2 ₁ 2 ₁ 2 ₁ ) was found. Both CO ₂ -V and -V′ are predicted to be metastable at ambient pressure. This result is in agreement with the experimental recovery of CO ₂ -V below 200 K at ambient pressure. This 4-coordinated structure formed from main group molecules was recovered from high pressure. Both recovered fully extended CO ₂ solids possess high- energy density and hardness.

Found

1 citation

Oganov Artem

🥼 🤝

DSc in Chemistry, professor, professor of the Russian Academy of Sciences

405 publications, 32 117 citations, 96 reviews

h-index: 86

Skolkovo Institute of Science and Technology

1 citation

Korotin Dmitry

PhD in Physics and Mathematics

48 publications, 1 080 citations, 1 review

h-index: 15

M.N. Mikheev Institute of Metal Physics of the Ural Branch of the Russian Academy of Sciences

Skolkovo Institute of Science and Technology

Research interests

Condensed matter physics

Electrics

Highly correlated electronic systems

Magnetism

Phase transitions

1 citation

Shorikov Alexey

PhD in Physics and Mathematics

73 publications, 1 203 citations, 3 reviews

h-index: 18

M.N. Mikheev Institute of Metal Physics of the Ural Branch of the Russian Academy of Sciences

Ural Federal University

Research interests

Condensed matter physics

Highly correlated electronic systems

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GOST |

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GOST Copy

XUE Y. et al. Crystal structures and dynamical properties of dense CO 2 // Proceedings of the National Academy of Sciences of the United States of America. 2016. Vol. 113. No. 40. pp. 11110-11115.

GOST all authors (up to 50) Copy

XUE Y., Liu H., Wu M., Yao Y., TSE J. S., Dias R., Yoo C. S. Crystal structures and dynamical properties of dense CO 2 // Proceedings of the National Academy of Sciences of the United States of America. 2016. Vol. 113. No. 40. pp. 11110-11115.

RIS |

Cite this

RIS Copy

TY - JOUR

DO - 10.1073/pnas.1601254113

UR - https://doi.org/10.1073/pnas.1601254113

TI - Crystal structures and dynamical properties of dense CO 2

T2 - Proceedings of the National Academy of Sciences of the United States of America

AU - XUE, YONG

AU - Liu, Hanyu

AU - Wu, Min

AU - Yao, Yansun

AU - TSE, JOHN S.

AU - Dias, Ranga

AU - Yoo, Choong Shik

PY - 2016

DA - 2016/09/19

PB - Proceedings of the National Academy of Sciences (PNAS)

SP - 11110-11115

IS - 40

VL - 113

PMID - 27647887

SN - 0027-8424

SN - 1091-6490

ER -

BibTex |

Cite this

BibTex (up to 50 authors) Copy

@article{2016_XUE,

author = {YONG XUE and Hanyu Liu and Min Wu and Yansun Yao and JOHN S. TSE and Ranga Dias and Choong Shik Yoo},

title = {Crystal structures and dynamical properties of dense CO 2},

journal = {Proceedings of the National Academy of Sciences of the United States of America},

year = {2016},

volume = {113},

publisher = {Proceedings of the National Academy of Sciences (PNAS)},

month = {sep},

url = {https://doi.org/10.1073/pnas.1601254113},

number = {40},

pages = {11110--11115},

doi = {10.1073/pnas.1601254113}

}

MLA

Cite this

MLA Copy

XUE, YONG, et al. “Crystal structures and dynamical properties of dense CO 2.” Proceedings of the National Academy of Sciences of the United States of America, vol. 113, no. 40, Sep. 2016, pp. 11110-11115. https://doi.org/10.1073/pnas.1601254113.

Publisher

Proceedings of the National Academy of Sciences (PNAS)

Journal

Proceedings of the National Academy of Sciences of the United States of America

scimago Q1

wos Q1

SJR

3.414

CiteScore

16.5

Impact factor

9.1

ISSN

00278424 (Print)

10916490 (Electronic)