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 language | English |
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Pages (from-to) | 301-307 |
Number of pages | 7 |
Journal | American Mineralogist |
Volume | 96 |
Issue number | 2-3 |
DOIs | |
State | Published - 2011 |
Keywords
- DFT
- Inelastic neutron scattering
- Molecular dynamics
- Muscovite
- Vibrational spectra