Journal of Physical Chemistry Letters, volume 12, issue 20, pages 4910-4916
Synthesis of Weaire-Phelan Barium Polyhydride.
Peña-Alvarez Miriam
1
,
Binns Jack
2
,
Martinez-Canales Miguel
1
,
Monserrat Bartomeu
3, 4
,
Ackland G. J.
1
,
Dalladay-Simpson Philip
2
,
Howie Ross
2
,
Pickard C. J.
3, 5
,
Gregoryanz E.
1, 2, 6
5
Advanced Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba, Sendai 980-8577, Japan
|
6
Key Laboratory of Materials Physics, Institute of Solid State Physics, CAS, Hefei 230031, P.R. China
|
Publication type: Journal Article
Publication date: 2021-05-19
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 5.7
ISSN: 19487185
Physical and Theoretical Chemistry
General Materials Science
Abstract
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 Pm3¯n structure with an unusual 534:1 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 close-packed phase. In particular, the structure is formed by H20 and H24 clathrate cages showing substantially weakened H-H interactions. Density functional theory (DFT) demonstrates that cubic Pm3¯n Ba8H46 requires dynamical effects to stabilize the H20 and H24 clathrate cages.
Citations by journals
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1
2
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Journal of Physical Chemistry Letters
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Journal of Physical Chemistry Letters
2 publications, 15.38%
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Physical Review B
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Physical Review B
2 publications, 15.38%
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Advanced Materials
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Advanced Materials
1 publication, 7.69%
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Journal of Applied Physics
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Journal of Applied Physics
1 publication, 7.69%
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Nature Communications
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Nature Communications
1 publication, 7.69%
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International Journal of Hydrogen Energy
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International Journal of Hydrogen Energy
1 publication, 7.69%
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Chemistry - A European Journal
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Chemistry - A European Journal
1 publication, 7.69%
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Journal of Physical Chemistry C
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Journal of Physical Chemistry C
1 publication, 7.69%
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Journal of Chemical Theory and Computation
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Journal of Chemical Theory and Computation
1 publication, 7.69%
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Physics-Uspekhi
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Physics-Uspekhi
1 publication, 7.69%
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1
2
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Citations by publishers
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1
2
3
4
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American Chemical Society (ACS)
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American Chemical Society (ACS)
4 publications, 30.77%
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Wiley
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Wiley
2 publications, 15.38%
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American Physical Society (APS)
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American Physical Society (APS)
2 publications, 15.38%
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American Institute of Physics (AIP)
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American Institute of Physics (AIP)
1 publication, 7.69%
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Springer Nature
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Springer Nature
1 publication, 7.69%
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Elsevier
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Elsevier
1 publication, 7.69%
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Uspekhi Fizicheskikh Nauk Journal
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Uspekhi Fizicheskikh Nauk Journal
1 publication, 7.69%
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1
2
3
4
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- We do not take into account publications that without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Peña-Alvarez M. et al. Synthesis of Weaire-Phelan Barium Polyhydride. // Journal of Physical Chemistry Letters. 2021. Vol. 12. No. 20. pp. 4910-4916.
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Peña-Alvarez M., Binns J., Martinez-Canales M., Monserrat B., Ackland G. J., Dalladay-Simpson P., Howie R., Pickard C. J., Gregoryanz E. Synthesis of Weaire-Phelan Barium Polyhydride. // Journal of Physical Chemistry Letters. 2021. Vol. 12. No. 20. pp. 4910-4916.
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TY - JOUR
DO - 10.1021/acs.jpclett.1c00826
UR - https://doi.org/10.1021%2Facs.jpclett.1c00826
TI - Synthesis of Weaire-Phelan Barium Polyhydride.
T2 - Journal of Physical Chemistry Letters
AU - Peña-Alvarez, Miriam
AU - Binns, Jack
AU - Monserrat, Bartomeu
AU - Pickard, C. J.
AU - Martinez-Canales, Miguel
AU - Ackland, G. J.
AU - Dalladay-Simpson, Philip
AU - Howie, Ross
AU - Gregoryanz, E.
PY - 2021
DA - 2021/05/19 00:00:00
PB - American Chemical Society (ACS)
SP - 4910-4916
IS - 20
VL - 12
SN - 1948-7185
ER -
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@article{2021_Peña-Alvarez,
author = {Miriam Peña-Alvarez and Jack Binns and Bartomeu Monserrat and C. J. Pickard and Miguel Martinez-Canales and G. J. Ackland and Philip Dalladay-Simpson and Ross Howie and E. Gregoryanz},
title = {Synthesis of Weaire-Phelan Barium Polyhydride.},
journal = {Journal of Physical Chemistry Letters},
year = {2021},
volume = {12},
publisher = {American Chemical Society (ACS)},
month = {may},
url = {https://doi.org/10.1021%2Facs.jpclett.1c00826},
number = {20},
pages = {4910--4916},
doi = {10.1021/acs.jpclett.1c00826}
}
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MLA
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Peña-Alvarez, Miriam, et al. “Synthesis of Weaire-Phelan Barium Polyhydride..” Journal of Physical Chemistry Letters, vol. 12, no. 20, May. 2021, pp. 4910-4916. https://doi.org/10.1021%2Facs.jpclett.1c00826.