Exotic Spectra and Lattice Vibrations of Ice X Using the DFT Method

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. Based on harmonic approximation, an ideal crystal of ice X has one peak, at 998 cm<sup>...

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Bibliographic Details
Main Authors: Lu Jiang, Shu-Kai Yao, Kai Zhang, Ze-Ren Wang, Hui-Wen Luo, Xu-Liang Zhu, Yue Gu, Peng Zhang
Format: Article
Language:English
Published: MDPI AG 2018-10-01
Series:Molecules
Subjects:
Online Access:https://www.mdpi.com/1420-3049/23/11/2780
Description
Summary: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. Based on harmonic approximation, an ideal crystal of ice X has one peak, at 998 cm<sup>&#8722;1</sup>, for Raman scattering and two peaks, at 450 cm<sup>&#8722;1</sup> and 1507 cm<sup>&#8722;1</sup>, for infrared absorption in this work. These three characteristic peaks are indicators of the phase transition between ice VII and VIII and ice X. Despite many experimental and theoretical works 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.
ISSN:1420-3049