Journal
PHYSICAL REVIEW B
Volume 62, Issue 15, Pages 9981-9984Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.62.9981
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The adsorption of water on the MgO(001) surface is studied by using density-functional. theory calculations within the generalized gradient approximation. Our calculations show that coupled three and four water molecules are partly dissociated, indicating that the intermolecular hydrogen bonding plays an important role in water dissociation on MgO(001). Especially, four water molecules are found to be significantly stabilized due to the increase in the number of the intermolecular hydrogen bonds. This hydrogen-bonding unit can explain experimental observations of the c(4x2) phase and its transition to the p(3x2) phase composed of three water molecules.
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