Studies of Hydrogen Bond Vibrations of Hydrogen-Disordered Ice Ic

Studies of Hydrogen Bond Vibrations of Hydrogen-Disordered Ice Ic

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...

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Bibliographic Details
Main Authors:	Xu-Hao Yu, Xiao-Ling Qin, Xiao-Tong Dong, Jing-Wen Cao, Xu-Liang Zhu, Hao-Cheng Wang, Yan-Ju Sun, Zi-Xun Xu, Peng Zhang
Format:	Article
Language:	English
Published:	MDPI AG 2021-06-01
Series:	Crystals
Subjects:	hydrogen-disordered ice Ic phonon normal mode density functional theory
Online Access:	https://www.mdpi.com/2073-4352/11/6/668

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