期刊
PHYSICAL REVIEW B
卷 84, 期 15, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.84.155444
关键词
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资金
- NSF [DMR-0804407]
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [0804407] Funding Source: National Science Foundation
Interactions between thin water films and alpha-quartz (0001) surfaces are studied using first-principles density functional theory (DFT) calculations. Layer-by-layer water deposition with up to five layers of water film on both bare and fully hydroxylated alpha-quartz (0001) surfaces is examined. Except for water monolayer adsorption, the interactions between water and bare quartz surfaces with Si-O-Si terminations are found to be relatively weak, with adsorption energies similar to the hydrogen bonding strength. However, the interactions between water and surfaces with hydroxyl terminations are much stronger, with a film-surface bonding energy an order of magnitude larger than on bare surfaces. A stable bilayer configuration is identified on all surfaces. In particular it shields the water-silica interaction effectively and makes a surface inert to water molecules. Examination of lateral translation of water thin films on bare surfaces supports the results of friction experiments.
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