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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| Format: | Article |
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MDPI AG
2022-06-01
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| Series: | Crystals |
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| Online Access: | https://www.mdpi.com/2073-4352/12/7/910 |
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| author | 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 |
| author_facet | 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 |
| author_sort | Si-Yuan Ning |
| collection | DOAJ |
| description | 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 calculations. The calculated curve of phonon density of states showed good correspondence with the experimental data. Based on the theory of two kinds of HB vibrational modes, we analyzed the distributions of two-bond modes and four-bond modes. The energy splitting of these modes results in a flat vibrational band, which is a common phenomenon in high-pressure ice phases. These findings verified the general rule that there are two types of HB vibrations in ice, thereby furthering our understanding of HB interactions in water ice and their broad role in nature. |
| first_indexed | 2024-03-09T10:20:28Z |
| format | Article |
| id | doaj.art-9c423f92bc1148df9cae1dfa8f36a474 |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-03-09T10:20:28Z |
| publishDate | 2022-06-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj.art-9c423f92bc1148df9cae1dfa8f36a4742023-12-01T22:02:21ZengMDPI AGCrystals2073-43522022-06-0112791010.3390/cryst12070910Computational Analysis of Hydrogen Bond Vibrations of Ice III in the Far-Infrared BandSi-Yuan Ning0Jing-Wen Cao1Xiao-Yan Liu2Hao-Jian Wu3Xiao-Qing Yuan4Xiao-Tong Dong5Yi-Ning Li6Yan Jiang7Peng Zhang8School of Space Science and Physics, Shandong University, Weihai 264209, ChinaSchool of Space Science and Physics, Shandong University, Weihai 264209, ChinaSchool of Space Science and Physics, Shandong University, Weihai 264209, ChinaSchool of Space Science and Physics, Shandong University, Weihai 264209, ChinaSchool of Space Science and Physics, Shandong University, Weihai 264209, ChinaSchool of Space Science and Physics, Shandong University, Weihai 264209, ChinaSchool of Space Science and Physics, Shandong University, Weihai 264209, ChinaSchool of Space Science and Physics, Shandong University, Weihai 264209, ChinaSchool of Space Science and Physics, Shandong University, Weihai 264209, ChinaThe 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 calculations. The calculated curve of phonon density of states showed good correspondence with the experimental data. Based on the theory of two kinds of HB vibrational modes, we analyzed the distributions of two-bond modes and four-bond modes. The energy splitting of these modes results in a flat vibrational band, which is a common phenomenon in high-pressure ice phases. These findings verified the general rule that there are two types of HB vibrations in ice, thereby furthering our understanding of HB interactions in water ice and their broad role in nature.https://www.mdpi.com/2073-4352/12/7/910ice IIIdensity functional theoryhydrogen bondvibrational mode |
| spellingShingle | 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 Computational Analysis of Hydrogen Bond Vibrations of Ice III in the Far-Infrared Band Crystals ice III density functional theory hydrogen bond vibrational mode |
| title | Computational Analysis of Hydrogen Bond Vibrations of Ice III in the Far-Infrared Band |
| title_full | Computational Analysis of Hydrogen Bond Vibrations of Ice III in the Far-Infrared Band |
| title_fullStr | Computational Analysis of Hydrogen Bond Vibrations of Ice III in the Far-Infrared Band |
| title_full_unstemmed | Computational Analysis of Hydrogen Bond Vibrations of Ice III in the Far-Infrared Band |
| title_short | Computational Analysis of Hydrogen Bond Vibrations of Ice III in the Far-Infrared Band |
| title_sort | computational analysis of hydrogen bond vibrations of ice iii in the far infrared band |
| topic | ice III density functional theory hydrogen bond vibrational mode |
| url | https://www.mdpi.com/2073-4352/12/7/910 |
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