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Synthesis of Weaire-Phelan Barium Polyhydride

文献类型：期刊论文

作者Pena-Alvarez, Miriam3,6; Binns, Jack5; Martinez-Canales, Miguel3,6; Monserrat, Bartomeu2,4; Ackland, Graeme J.3,6; Dalladay-Simpson, Philip5; Howie, Ross T.5; Pickard, Chris J.4,7; Gregoryanz, Eugene1,3,5,6
刊名JOURNAL OF PHYSICAL CHEMISTRY LETTERS
出版日期2021-05-27
卷号12
ISSN号1948-7185
DOI10.1021/acs.jpclett.1c00826
通讯作者Pena-Alvarez, Miriam(mpenaal@ed.ac.uk) ; Gregoryanz, Eugene(e.gregoryanz@ed.ac.uk)
英文摘要By combining pressures up to 50 GPa and temperatures of 1200 K, we synthesize the novel barium hydride, Ba8H46, stable down to 27 GPa. We use Raman spectroscopy, X-ray diffraction, and first-principles calculations to determine that this compound adopts a highly symmetric Pm (3) over barn structure with an unusual 53/4:1 hydrogen-to-barium ratio. This singular stoichiometry corresponds to the well-defined type-I clathrate geometry. This clathrate consists of a Weaire-Phelan hydrogen structure with the barium atoms forming a topologically closepacked phase. In particular, the structure is formed by H-20 and H-24 clathrate cages showing substantially weakened H-H interactions. Density functional theory (DFT) demonstrates that cubic Pm (3) over barn Ba8H46 requires dynamical effects to stabilize the H-20 and H-24 clathrate cages.
WOS关键词ALKALINE-EARTH METALS ; SUPERCONDUCTING LANTHANUM ; CRYSTAL-STRUCTURE ; SILICON ; HYDRIDES
资助项目project CALIPSOplus from the E.U. Framework Programme for Research and Innovation HORIZON 2020.[730872] ; European Research Council (ERC) grant Hecate[695527] ; UKRI Future leaders fellowship[Mrc-Mr/T043733/1] ; EPSRC UKCP project[EP/P022561] ; Gianna Angelopoulos Programme for Science, Technology, and Innovation ; Winton Programme for the Physics of Sustainability ; National Science Foundation of China[11974034]
WOS研究方向Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
语种英语
WOS记录号WOS:000657347700017
出版者AMER CHEMICAL SOC
资助机构project CALIPSOplus from the E.U. Framework Programme for Research and Innovation HORIZON 2020. ; European Research Council (ERC) grant Hecate ; UKRI Future leaders fellowship ; EPSRC UKCP project ; Gianna Angelopoulos Programme for Science, Technology, and Innovation ; Winton Programme for the Physics of Sustainability ; National Science Foundation of China
源URL[http://ir.hfcas.ac.cn:8080/handle/334002/123719]  
专题中国科学院合肥物质科学研究院
通讯作者Pena-Alvarez, Miriam; Gregoryanz, Eugene
作者单位1.Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China
2.Univ Cambridge, Cavendish Lab, Cambridge CB3 0HE, England
3.Univ Edinburgh, Sch Phys & Astron, Edinburgh EH8 8AQ, Midlothian, Scotland
4.Univ Cambridge, Dept Mat Sci & Met, Cambridge CB3 0FS, England
5.Ctr High Pressure Sci & Technol Adv Res, Shanghai 100094, Peoples R China
6.Univ Edinburgh, Ctr Sci Extreme Condit, Edinburgh EH8 8AQ, Midlothian, Scotland
7.Tohoku Univ, Adv Inst Mat Res, Sendai, Miyagi 9808577, Japan
推荐引用方式
GB/T 7714		 Pena-Alvarez, Miriam,Binns, Jack,Martinez-Canales, Miguel,et al. Synthesis of Weaire-Phelan Barium Polyhydride[J]. JOURNAL OF PHYSICAL CHEMISTRY LETTERS,2021,12.
APA Pena-Alvarez, Miriam.,Binns, Jack.,Martinez-Canales, Miguel.,Monserrat, Bartomeu.,Ackland, Graeme J..,...&Gregoryanz, Eugene.(2021).Synthesis of Weaire-Phelan Barium Polyhydride.JOURNAL OF PHYSICAL CHEMISTRY LETTERS,12.
MLA Pena-Alvarez, Miriam,et al."Synthesis of Weaire-Phelan Barium Polyhydride".JOURNAL OF PHYSICAL CHEMISTRY LETTERS 12(2021).

入库方式： OAI收割

来源：合肥物质科学研究院

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