Journal of Physical Chemistry C, volume 122, issue 11, pages 6298-6309

High Hydrides of Scandium under Pressure: Potential Superconductors

Ye Xiaoqiu 1
Zarifi Niloofar 2
Zurek Eva D. 2
HOFFMANN ROALD
ASHCROFT N. W.
1
 
China Academy of Engineering Physics, Mianyang, Sichuan 621900, China
2
 
Department of Chemistry, State University of New York at Buffalo, Buffalo, New York 14260-3000, United states
Publication typeJournal Article
Publication date2018-02-05
Quartile SCImago
Q1
Quartile WOS
Q2
Impact factor3.7
ISSN19327447, 19327455
Surfaces, Coatings and Films
Electronic, Optical and Magnetic Materials
Physical and Theoretical Chemistry
General Energy
Abstract
In a systematic investigation of scandium hydrides with high hydrogen content we predict seven phases of scandium hydrides (ScH4, ScH6, ScH7, ScH8, ScH9, ScH10, and ScH12), which are stable above 150 GPa. Zero point energies are essential in determining the phases and pressure ranges within which they are stable. The interconversion of the various hydrides is intriguing; in one case there is a “return” to a lower hydrogen content hydride with increasing pressure. We argue that these hydrides may be synthesized by compressing mixtures of ScH3 and H2 above 150 GPa. New H bonding motifs are uncovered, including “H5” pentagons or “H8” octagons in ScH9, ScH10, and ScH12. High Tcs are predicted for ScH6, ScH7, ScH9, ScH10, and ScH12, with superconducting transition temperatures (Tcs) of 120–169 K above 250 GPa, as estimated by the Allen–Dynes modified McMillan equation.

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Ye X. et al. High Hydrides of Scandium under Pressure: Potential Superconductors // Journal of Physical Chemistry C. 2018. Vol. 122. No. 11. pp. 6298-6309.
GOST all authors (up to 50) Copy
Ye X., Zarifi N., Zurek E. D., HOFFMANN R., ASHCROFT N. W. High Hydrides of Scandium under Pressure: Potential Superconductors // Journal of Physical Chemistry C. 2018. Vol. 122. No. 11. pp. 6298-6309.
RIS |
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RIS Copy
TY - JOUR
DO - 10.1021/acs.jpcc.7b12124
UR - https://doi.org/10.1021%2Facs.jpcc.7b12124
TI - High Hydrides of Scandium under Pressure: Potential Superconductors
T2 - Journal of Physical Chemistry C
AU - Ye, Xiaoqiu
AU - Zarifi, Niloofar
AU - ASHCROFT, N. W.
AU - Zurek, Eva D.
AU - HOFFMANN, ROALD
PY - 2018
DA - 2018/02/05 00:00:00
PB - American Chemical Society (ACS)
SP - 6298-6309
IS - 11
VL - 122
SN - 1932-7447
SN - 1932-7455
ER -
BibTex |
Cite this
BibTex Copy
@article{2018_Ye
author = {Xiaoqiu Ye and Niloofar Zarifi and N. W. ASHCROFT and Eva D. Zurek and ROALD HOFFMANN},
title = {High Hydrides of Scandium under Pressure: Potential Superconductors},
journal = {Journal of Physical Chemistry C},
year = {2018},
volume = {122},
publisher = {American Chemical Society (ACS)},
month = {feb},
url = {https://doi.org/10.1021%2Facs.jpcc.7b12124},
number = {11},
pages = {6298--6309},
doi = {10.1021/acs.jpcc.7b12124}
}
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Ye, Xiaoqiu, et al. “High Hydrides of Scandium under Pressure: Potential Superconductors.” Journal of Physical Chemistry C, vol. 122, no. 11, Feb. 2018, pp. 6298-6309. https://doi.org/10.1021%2Facs.jpcc.7b12124.
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