Nuclear magnetic resonance spectroscopy as a dynamical structural probe of hydrogen under high pressure
MetadataShow full item record
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.
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
Physical Review Letters
Copyright © 2019 American Physical Society. This work has been made available online in accordance with the publisher’s policies. This is the author created, accepted version manuscript following peer review and may differ slightly from the final published version. The final published version of this work is available at https://doi.org/10.1103/PhysRevLett.122.135501
DescriptionB.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]).
Items in the St Andrews Research Repository are protected by copyright, with all rights reserved, unless otherwise indicated.