A stable compound of helium and sodium at high pressure

Xiao Dong; Artem R. Oganov; Alexander F. Goncharov; Elissaios Stavrou; Sergey Lobanov; Gabriele Saleh; Guang Rui Qian; Qiang Zhu; Carlo Gatti; Volker L. Deringer; Richard Dronskowski; Xiang Feng Zhou; Vitali B. Prakapenka; Zuzana Konôpková; Ivan A. Popov; Alexander I. Boldyrev; Hui Tian Wang

doi:10.1038/nchem.2716

A stable compound of helium and sodium at high pressure

Xiao Dong, Artem R. Oganov^*, Alexander F. Goncharov, Elissaios Stavrou, Sergey Lobanov, Gabriele Saleh, Guang Rui Qian, Qiang Zhu, Carlo Gatti, Volker L. Deringer, Richard Dronskowski, Xiang Feng Zhou, Vitali B. Prakapenka, Zuzana Konôpková, Ivan A. Popov, Alexander I. Boldyrev, Hui Tian Wang

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

269 Scopus citations

Abstract

Helium is generally understood to be chemically inert and this is due to its extremely stable closed-shell electronic configuration, zero electron affinity and an unsurpassed ionization potential. It is not known to form thermodynamically stable compounds, except a few inclusion compounds. Here, using the ab initio evolutionary algorithm USPEX and subsequent high-pressure synthesis in a diamond anvil cell, we report the discovery of a thermodynamically stable compound of helium and sodium, Na 2 He, which has a fluorite-Type structure and is stable at pressures >113â €..GPa. We show that the presence of He atoms causes strong electron localization and makes this material insulating. This phase is an electride, with electron pairs localized in interstices, forming eight-centre two-electron bonds within empty Na 8 cubes. We also predict the existence of Na 2 HeO with a similar structure at pressures above 15â €..GPa.

Original language	English
Pages (from-to)	440-445
Number of pages	6
Journal	Nature Chemistry
Volume	9
Issue number	5
DOIs	https://doi.org/10.1038/nchem.2716
State	Published - 1 May 2017
Externally published	Yes

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Dong, X., Oganov, A. R., Goncharov, A. F., Stavrou, E., Lobanov, S., Saleh, G., Qian, G. R., Zhu, Q., Gatti, C., Deringer, V. L., Dronskowski, R., Zhou, X. F., Prakapenka, V. B., Konôpková, Z., Popov, I. A., Boldyrev, A. I., & Wang, H. T. (2017). A stable compound of helium and sodium at high pressure. Nature Chemistry, 9(5), 440-445. https://doi.org/10.1038/nchem.2716

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abstract = "Helium is generally understood to be chemically inert and this is due to its extremely stable closed-shell electronic configuration, zero electron affinity and an unsurpassed ionization potential. It is not known to form thermodynamically stable compounds, except a few inclusion compounds. Here, using the ab initio evolutionary algorithm USPEX and subsequent high-pressure synthesis in a diamond anvil cell, we report the discovery of a thermodynamically stable compound of helium and sodium, Na 2 He, which has a fluorite-Type structure and is stable at pressures >113{\^a} €..GPa. We show that the presence of He atoms causes strong electron localization and makes this material insulating. This phase is an electride, with electron pairs localized in interstices, forming eight-centre two-electron bonds within empty Na 8 cubes. We also predict the existence of Na 2 HeO with a similar structure at pressures above 15{\^a} €..GPa.",

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T1 - A stable compound of helium and sodium at high pressure

AU - Dong, Xiao

AU - Oganov, Artem R.

AU - Goncharov, Alexander F.

AU - Stavrou, Elissaios

AU - Lobanov, Sergey

AU - Saleh, Gabriele

AU - Qian, Guang Rui

AU - Zhu, Qiang

AU - Gatti, Carlo

AU - Deringer, Volker L.

AU - Dronskowski, Richard

AU - Zhou, Xiang Feng

AU - Prakapenka, Vitali B.

AU - Konôpková, Zuzana

AU - Popov, Ivan A.

AU - Boldyrev, Alexander I.

AU - Wang, Hui Tian

PY - 2017/5/1

Y1 - 2017/5/1

N2 - Helium is generally understood to be chemically inert and this is due to its extremely stable closed-shell electronic configuration, zero electron affinity and an unsurpassed ionization potential. It is not known to form thermodynamically stable compounds, except a few inclusion compounds. Here, using the ab initio evolutionary algorithm USPEX and subsequent high-pressure synthesis in a diamond anvil cell, we report the discovery of a thermodynamically stable compound of helium and sodium, Na 2 He, which has a fluorite-Type structure and is stable at pressures >113â €..GPa. We show that the presence of He atoms causes strong electron localization and makes this material insulating. This phase is an electride, with electron pairs localized in interstices, forming eight-centre two-electron bonds within empty Na 8 cubes. We also predict the existence of Na 2 HeO with a similar structure at pressures above 15â €..GPa.

AB - Helium is generally understood to be chemically inert and this is due to its extremely stable closed-shell electronic configuration, zero electron affinity and an unsurpassed ionization potential. It is not known to form thermodynamically stable compounds, except a few inclusion compounds. Here, using the ab initio evolutionary algorithm USPEX and subsequent high-pressure synthesis in a diamond anvil cell, we report the discovery of a thermodynamically stable compound of helium and sodium, Na 2 He, which has a fluorite-Type structure and is stable at pressures >113â €..GPa. We show that the presence of He atoms causes strong electron localization and makes this material insulating. This phase is an electride, with electron pairs localized in interstices, forming eight-centre two-electron bonds within empty Na 8 cubes. We also predict the existence of Na 2 HeO with a similar structure at pressures above 15â €..GPa.

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M3 - 文章

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SN - 1755-4330

VL - 9

SP - 440

EP - 445

JO - Nature Chemistry

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ER -

A stable compound of helium and sodium at high pressure

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