Combined inelastic neutron scattering and solid-state density functional theory study of dynamics of hydrogen atoms in muscovite 2M1

L'ubomír Smrčok, Milan Rieder, Alexander I. Kolesnikov, Garrett E. Granroth

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

Inelastic neutron scattering (INS) was used to study dynamics of the hydrogen atoms in natural 2M1 muscovite in the 150-1200 cm -1 energy range. The resultant INS spectra are interpreted by means of solid-state density functional theory calculations covering both normal mode analysis and molecular dynamics. While signatures of the Al-O-H bending modes were found over the whole energy transfer range, the dominant contributions were observed between 800-1000 cm-1. The modes assigned to the in-plane movements of the respective hydrogen atoms are well defined and always appear at high energies. In contrast, the modes corresponding to the out-of-plane movements are spread over large energy transfer ranges, extending down to the region of external (lattice) modes. The positions of the high-energy modes contributing to the INS band at ∼907 cm-1 depend on the distance of respective hydrogen atoms to the nearest oxygen atom of the basal net and its polarity.

Original languageEnglish
Pages (from-to)301-307
Number of pages7
JournalAmerican Mineralogist
Volume96
Issue number2-3
DOIs
StatePublished - 2011

Keywords

  • DFT
  • Inelastic neutron scattering
  • Molecular dynamics
  • Muscovite
  • Vibrational spectra

Fingerprint

Dive into the research topics of 'Combined inelastic neutron scattering and solid-state density functional theory study of dynamics of hydrogen atoms in muscovite 2M1'. Together they form a unique fingerprint.

Cite this