Water Film Adsorbed on the alpha-Al2O3(0001) Surface: Structural Properties and Dynamical Behaviors from First-Principles Molecular Dynamics Simulations

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	Water Film Adsorbed on the alpha-Al2O3(0001) Surface: Structural Properties and Dynamical Behaviors from First-Principles Molecular Dynamics Simulations
	Ma, Shang-Yi; Liu, Li-Ming; Wang, Shao-Qing; limin.liu@csrc.ac.cn
	2016
发表期刊	JOURNAL OF PHYSICAL CHEMISTRY C
ISSN	1932-7447
卷号	120 期号:10 页码:5398-5409
摘要	We investigated the structural properties, dynamical behaviors, and vibrational spectra of the water film adsorbed on the Al-terminated alpha-Al2O3(0001) surface using first-principles molecular dynamics simulations. The simulations showed that the structural properties of the water film, such as the mass density, atom number density, orientation order and hydrogen bonds (HBs) of water molecules, are considerably affected by the Al-terminated alpha-Al2O3(0001) surface along its normal direction. A new dissociation 1-4' state via two different indirect and double indirect pathways was proposed, which is slightly more favorable than 1-4 state under the condition of multiple water layers. The blue- and red-shifting of vibrational spectra for different water layers was observed. The interfacial water in various adsorption configurations and its corresponding vibrational spectrum were explicitly identified. The "ice-like" and "liquid-like" peaks of vibrational spectra, which are observed in various experiments of water/hydroxylated alpha-Al2O3(0001) interface, were reproduced in our simulations. Our simulations suggest the "ice-like" peak mostly stems from the surface OH and the interfacial water molecules that experienced more HBs interactions, while the "liquid-like" peak results from the "liquid-like" water molecules. Our study provides novel insights into the complex structures and dynamical behaviors of interfacial water, upon water film adsorbing on the Al-terminated alpha-Al2O3(0001) surface.
部门归属	[ma, shang-yi ; wang, shao-qing] chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china ; [liu, li-ming] china acad engn phys, beijing computat sci res ctr, beijing 100084, peoples r china ; [liu, li-ming] chengdu green energy & green mfg technol r&d ctr, chengdu 610207, peoples r china
资助者	National Basic Research Program of China [2011CB606403]; National Natural Sciences Foundation of China [51390470]; Informalization Construction Project of Chinese Academy of Sciences [INFO-115-B01]
收录类别	sci
语种	英语
WOS记录号	WOS:000372561200016
引用统计	被引频次：24[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/75239
专题	中国科学院金属研究所
通讯作者	limin.liu@csrc.ac.cn
推荐引用方式 GB/T 7714	Ma, Shang-Yi,Liu, Li-Ming,Wang, Shao-Qing,et al. Water Film Adsorbed on the alpha-Al2O3(0001) Surface: Structural Properties and Dynamical Behaviors from First-Principles Molecular Dynamics Simulations[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2016,120(10):5398-5409.
APA	Ma, Shang-Yi,Liu, Li-Ming,Wang, Shao-Qing,&limin.liu@csrc.ac.cn.(2016).Water Film Adsorbed on the alpha-Al2O3(0001) Surface: Structural Properties and Dynamical Behaviors from First-Principles Molecular Dynamics Simulations.JOURNAL OF PHYSICAL CHEMISTRY C,120(10),5398-5409.
MLA	Ma, Shang-Yi,et al."Water Film Adsorbed on the alpha-Al2O3(0001) Surface: Structural Properties and Dynamical Behaviors from First-Principles Molecular Dynamics Simulations".JOURNAL OF PHYSICAL CHEMISTRY C 120.10(2016):5398-5409.