Comparative Analysis of the Hydrogen Bond Vibrations of Ice XII

被引：3

作者：

Yuan, Xiao-Qing ^{[1
]}

Yu, Xu-Hao ^{[1
]}

Zhu, Xu-Liang ^{[1
]}

Wang, Xue-Chun ^{[1
]}

Liu, Xiao-Yan ^{[1
]}

Cao, Jing-Wen ^{[1
]}

Qin, Xiao-Ling ^{[1
]}

Zhang, Peng ^{[1
]}

机构：

[1] Shandong Univ, Sch Space Sci & Phys, Weihai 264209, Shandong, Peoples R China

来源：

ACS OMEGA | 2022年 / 7卷 / 03期

基金：

中国国家自然科学基金;

关键词：

INELASTIC NEUTRON-SCATTERING; RAMAN-SPECTRA; 2; KINDS; PHASE; VIII; WATER;

D O I：

10.1021/acsomega.1c06000

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

It is difficult to theoretically study the vibrational spectrum of hydrogen-disordered ice XII compared with its hydrogen-ordered counterpart, ice XIV. We constructed a 24-molecule supercell of ice XII to mimic its real structure. We focused on hydrogen bond (HB) vibrational modes in the translation band using first-principles density functional theory (DFT). Our simulated results were in good agreement with inelastic neutron scattering experiments. We found that the optical vibrational modes of HBs are composed of three main components. These are cluster vibrations in the lowest-frequency region, four-bond HB vibrations in the highest-frequency region, and two-bond modes in between. Although the experimentally recorded curve of ice XII is smooth in the translation region, our results support the proposal that two types of intrinsic HB vibrational modes are common in the ice family.

引用

页码：2970 / 2974

页数：5

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