Инд. авторы:	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.
Заглавие:	A stable compound of helium and sodium at high pressure
Библ. ссылка:	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. A stable compound of helium and sodium at high pressure // Nature Chemistry. - 2017. - Vol.9. - Iss. 5. - P.440-445. - ISSN 1755-4330.
Внешние системы:	DOI: 10.1038/nchem.2716; РИНЦ: 31039431; PubMed: 28430195; SCOPUS: 2-s2.0-85018457231; WoS: 000399785500010;
Реферат:	eng: 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. © 2017 Macmillan Publisher Limited part of springer Nature. All rights reserved.
Ключевые слова:	ANIONS; CRYSTALS; PREDICTION; PRINCIPLES; STATE; DENSITY; PHASE-DIAGRAM; X-RAY-DIFFRACTION; ELECTRIDES; OXIDES;
Издано:	2017
Физ. характеристика:	с.440-445