Computational Analysis of Hydrogen Bond Vibrations of Ice III in the Far-Infrared Band

The hydrogen-disordered structure of ice III makes it difficult to analyze its vibrational spectrum theoretically. To clarify the contribution of hydrogen bonds (HBs), we constructed a 24-molecule supercell to mimic the real structure and performed first-principles density functional theory calculat...

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Auteurs principaux:	Si-Yuan Ning, Jing-Wen Cao, Xiao-Yan Liu, Hao-Jian Wu, Xiao-Qing Yuan, Xiao-Tong Dong, Yi-Ning Li, Yan Jiang, Peng Zhang
Format:	Artigo
Langue:	Inglês
Publié:	MDPI AG 2022-06-01
Collection:	Crystals
Sujets:	ice III density functional theory hydrogen bond vibrational mode
Accès en ligne:	https://www.mdpi.com/2073-4352/12/7/910
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