Published in

American Chemical Society, Journal of Physical Chemistry C, 22(118), p. 11902-11905, 2014

DOI: 10.1021/jp503409p

Links

Tools

Export citation

Search in Google Scholar

Robust Diffusive Proton Motions in Phase IV of Solid Hydrogen

Journal article published in 2013 by Hanyu Liu ORCID, Yanming, John Tse, Yanming Ma ORCID
This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Green circle
Preprint: archiving allowed
  • Must obtain written permission from Editor
  • Must not violate ACS ethical Guidelines
Orange circle
Postprint: archiving restricted
  • Must obtain written permission from Editor
  • Must not violate ACS ethical Guidelines
Red circle
Published version: archiving forbidden
Data provided by SHERPA/RoMEO

Abstract

Systematic first-principles molecular dynamics (MD) simulations with long simulation times (7-13 ps) for phase IV of solid hydrogen using different supercell sizes of 96, 288, 576, and 768 atoms established that the diffusive proton motions process in the graphene-like layer is an intrinsic property and independent of the simulation cell sizes. The present study highlights an often overlook issue in first-principles calculations that long time MD is essential to achieve ergodicity, which is mandatory for a proper description of dynamics of a system. The present results contradict a recent work [Phys. Rev. B 87, 174110 (2013)] in which the analysis was relied on short time slices (1-3 ps). ; Comment: 8 pages and 3 figures