Nuclear magnetic resonance spectroscopy as a dynamical structural probe of hydrogen under high pressure
Abstract
An unambiguous crystallographic structure solution for the observed phases II-VI of high pressure hydrogen does not exist due to the failure of standard structural probes at extreme pressure. In this work we propose that nuclear magnetic resonance spectroscopy provides a complementary structural probe for high pressure hydrogen. We show that the best structural models available for phases II, III, and IV of high pressure hydrogen exhibit markedly distinct nuclear magnetic resonance spec- tra which could therefore be used to discriminate amongst them. As an example, we demonstrate how nuclear magnetic resonance spectroscopy could be used to establish whether phase III exhibits polymorphism. Our calculations also reveal a strong renormalisation of the nuclear magnetic res- onance response in hydrogen arising from quantum fluctuations, as well as a strong isotope effect. As the experimental techniques develop, nuclear magnetic resonance spectroscopy can be expected to become a useful complementary structural probe in high pressure experiments.
Citation
Monserrat , B , Ashbrook , S E & Pickard , C 2019 , ' Nuclear magnetic resonance spectroscopy as a dynamical structural probe of hydrogen under high pressure ' , Physical Review Letters , vol. 122 , no. 13 , 135501 . https://doi.org/10.1103/PhysRevLett.122.135501
Publication
Physical Review Letters
Status
Peer reviewed
ISSN
0031-9007Type
Journal article
Description
B.M. acknowledges support from the Winton Programme for the Physics of Sustainability, and from Robinson College, Cambridge, and the Cambridge Philosophical Society for a Henslow Research Fellowship. S.E.A. and C.J.P. are supported by the Royal Society through a Royal Society Wolfson Research Merit award. Part of the calculations were performed using the Archer facility of the UK’s national high-performance computing service (for which access was obtained via the UKCP consortium [EP/P022596/1]).Collections
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