Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 118, Issue 17, Pages 8944-8951Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp4123002
Keywords
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Funding
- U.S. Department of Energy by Lawrence Livermore National Laboratory (LLNL) [DE-AC52-07NA27344]
- U.S. Department of Energy Office of Biological and Environmental Research, Subsurface Biogeochemical Research Program
- LLNL Lawrence Scholar program
- DOE-BES [DE-SC0008938]
- U.S. Department of Energy (DOE) [DE-SC0008938] Funding Source: U.S. Department of Energy (DOE)
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We investigated the atomic structure and infrared spectra of the alumina(0001)/water interface, using first-principles molecular dynamics simulations based on density functional theory within the generalized gradient approximation. The computed structural properties of the interface are in good agreement with the results of synchrotron X-ray experiments. Detailed analyses of the computed infrared spectra revealed two types of water molecules at the hydrophilic oxide/water interface: molecules participating in strong ice-like hydrogen bonding with the oxide surface and molecules involved in weaker liquid-like hydrogen bonding. Our results provide a molecular interpretation of the ice-like and liquid-like bands observed in sum-frequency vibrational spectroscopy experiments and underscore the significance of strong hydrogen-bonding interactions in determining the orientation of interfacial water molecules.
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