Preprint Article Version 1 This version is not peer-reviewed

Exotic spectra and lattice vibrations of ice X using the DFT method

Version 1 : Received: 27 September 2018 / Approved: 27 September 2018 / Online: 27 September 2018 (13:25:06 CEST)

A peer-reviewed article of this Preprint also exists.

Jiang, L.; Yao, S.-K.; Zhang, K.; Wang, Z.-R.; Luo, H.-W.; Zhu, X.-L.; Gu, Y.; Zhang, P. Exotic Spectra and Lattice Vibrations of Ice X Using the DFT Method. Molecules 2018, 23, 2780. Jiang, L.; Yao, S.-K.; Zhang, K.; Wang, Z.-R.; Luo, H.-W.; Zhu, X.-L.; Gu, Y.; Zhang, P. Exotic Spectra and Lattice Vibrations of Ice X Using the DFT Method. Molecules 2018, 23, 2780.

Journal reference: Molecules 2018, 23, 2780
DOI: 10.3390/molecules23112780

Abstract

A typical vibrational spectrum in the ice phase has four separate bands: translation, libration, bending and stretching. Ice X, the final ice phase under high pressure, shows an exotic vibrational spectrum. Theoretically, an ideal crystal of ice X only has one peak at 998 cm-1 for Raman scattering and two peaks at 450 cm-1 and 1507 cm-1 for infrared absorption in this work. These three characteristic peaks are indicators of the phase transition between ice VII/VIII and ice X. Despite much experimental and theoretical work on ice X, only this study has clearly indicated these characteristic peaks in the region of the IR band. The phonon density of states shows quite different features than ice VIII, which could be verified by inelastic neutron scattering in the future. The dynamic processes of 15 vibrational normal modes are discussed and the typical hydrogen bonds are missing.

Subject Areas

ice X; vibrational spectrum; first-principles DFT; Raman scattering; IR absorption

Readers' Comments and Ratings (0)

Leave a public comment
Send a private comment to the author(s)
Views 0
Downloads 0
Comments 0
Metrics 0


×
Alerts
Notify me about updates to this article or when a peer-reviewed version is published.