Studies of Hydrogen Bond Vibrations of Hydrogen-Disordered Ice Ic

Author:

Yu Xu-Hao,Qin Xiao-Ling,Dong Xiao-Tong,Cao Jing-Wen,Zhu Xu-Liang,Wang Hao-Cheng,Sun Yan-Ju,Xu Zi-Xun,Zhang PengORCID

Abstract

The hydrogen-disordered structure of ice, Ic, makes it difficult to analyze the vibrational normal modes in the far-infrared region (i.e., the molecular translation band). To clarify the origin of the energy-splitting of hydrogen bond vibrations in this area, a 64-molecule supercell was constructed and calculated using first-principles density functional theory. The results were in good agreement with inelastic neutron scattering experiments and our previous study of a hydrogen-ordered ice Ic model. Assisted by analytic equations, we concluded that the origin of the two hydrogen bond peaks in real ice Ic is consistent with that of hydrogen-ordered ice Ic: the peaks originate from two kinds of normal mode vibration. We categorize the four peaks in the far-infrared region recorded from inelastic neutron scattering experiments as the acoustic peak, the superposition peak, the two-hydrogen bond peak and the four-hydrogen bond peak. We conclude that the existence of two intrinsic hydrogen bond vibration modes represents a general rule among the ice family, except ice X.

Funder

National Natural Science Foundation of China

Publisher

MDPI AG

Subject

Inorganic Chemistry,Condensed Matter Physics,General Materials Science,General Chemical Engineering

Cited by 3 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献

1. Comparative Analysis of the Hydrogen Bond Vibrations of Ice XII;ACS Omega;2022-01-10

2. Density of Phonon States in Cubic Ice Ic;The Journal of Physical Chemistry C;2021-10-14

3. First-Principles Simulation—Nano-Theory;Crystals;2021-07-23

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