Matches in SemOpenAlex for { <https://semopenalex.org/work/W127484015> ?p ?o ?g. }
- W127484015 endingPage "61" @default.
- W127484015 startingPage "53" @default.
- W127484015 abstract "The dissociation of water molecule at the defect free (0 0 1), (1 1 0) and (2 1 0) five-layer films of the title oxides has been investigated using the periodic HF and DFT levels of ab initio theory together with the 1×1 supercell model in which two water molecules were added to each supercell, one at each side of the film. The water/oxide reaction energies calculated at the HF-level exhibit endothermic character at the (0 0 1) film and exothermic character at the (1 1 0) and (2 1 0) films, while those calculated at the DFT-level always exhibit exothermic character except for the (0 0 1) film of MgO. The interaction energies increase monotonically in the order (0 0 1) < (2 1 0) < (1 1 0) at the HF and DFT levels. The surface morphology of the title oxides is confirmed by considering the binding energies, surface formation energies, relaxation energies, Mulliken population analysis, charge electron density maps, electrostatic potential maps and the vibrational frequencies of the two involved OH bonds at the HF-level. The results were compared with the available experimental data." @default.
- W127484015 created "2016-06-24" @default.
- W127484015 creator A5030329778 @default.
- W127484015 creator A5037529874 @default.
- W127484015 date "2004-01-01" @default.
- W127484015 modified "2023-09-27" @default.
- W127484015 title "Surface morphology and interaction between water and MgO, CaO and SrO surfaces" @default.
- W127484015 cites W1965609466 @default.
- W127484015 cites W1980444815 @default.
- W127484015 cites W1980657276 @default.
- W127484015 cites W1991877394 @default.
- W127484015 cites W1996764352 @default.
- W127484015 cites W2000603063 @default.
- W127484015 cites W2005819427 @default.
- W127484015 cites W2007729542 @default.
- W127484015 cites W2014936180 @default.
- W127484015 cites W2015023009 @default.
- W127484015 cites W2017178737 @default.
- W127484015 cites W2019477441 @default.
- W127484015 cites W2027406213 @default.
- W127484015 cites W2031919409 @default.
- W127484015 cites W2038375668 @default.
- W127484015 cites W2038533471 @default.
- W127484015 cites W2041442509 @default.
- W127484015 cites W2042155693 @default.
- W127484015 cites W2043817909 @default.
- W127484015 cites W2047064406 @default.
- W127484015 cites W2049079467 @default.
- W127484015 cites W2057477172 @default.
- W127484015 cites W2060402224 @default.
- W127484015 cites W2064745873 @default.
- W127484015 cites W2068280372 @default.
- W127484015 cites W2070480903 @default.
- W127484015 cites W2073078506 @default.
- W127484015 cites W2074931551 @default.
- W127484015 cites W2075587577 @default.
- W127484015 cites W2076514420 @default.
- W127484015 cites W2082181924 @default.
- W127484015 cites W2086149699 @default.
- W127484015 cites W2090135568 @default.
- W127484015 cites W2092578953 @default.
- W127484015 cites W2134344701 @default.
- W127484015 cites W2143981217 @default.
- W127484015 cites W2317059113 @default.
- W127484015 cites W2482152734 @default.
- W127484015 cites W2949523282 @default.
- W127484015 cites W3042084816 @default.
- W127484015 cites W4256394435 @default.
- W127484015 cites W560933868 @default.
- W127484015 cites W2050214368 @default.
- W127484015 doi "https://doi.org/10.1016/s0169-4332(03)00620-2" @default.
- W127484015 hasPublicationYear "2004" @default.
- W127484015 type Work @default.
- W127484015 sameAs 127484015 @default.
- W127484015 citedByCount "38" @default.
- W127484015 countsByYear W1274840152012 @default.
- W127484015 countsByYear W1274840152013 @default.
- W127484015 countsByYear W1274840152016 @default.
- W127484015 countsByYear W1274840152018 @default.
- W127484015 countsByYear W1274840152020 @default.
- W127484015 countsByYear W1274840152021 @default.
- W127484015 countsByYear W1274840152022 @default.
- W127484015 crossrefType "journal-article" @default.
- W127484015 hasAuthorship W127484015A5030329778 @default.
- W127484015 hasAuthorship W127484015A5037529874 @default.
- W127484015 hasConcept C102931765 @default.
- W127484015 hasConcept C111368507 @default.
- W127484015 hasConcept C121332964 @default.
- W127484015 hasConcept C127313418 @default.
- W127484015 hasConcept C136498428 @default.
- W127484015 hasConcept C147597530 @default.
- W127484015 hasConcept C147789679 @default.
- W127484015 hasConcept C150394285 @default.
- W127484015 hasConcept C152365726 @default.
- W127484015 hasConcept C178790620 @default.
- W127484015 hasConcept C184779094 @default.
- W127484015 hasConcept C185592680 @default.
- W127484015 hasConcept C20976626 @default.
- W127484015 hasConcept C2779851234 @default.
- W127484015 hasConcept C2781442258 @default.
- W127484015 hasConcept C32909587 @default.
- W127484015 hasConcept C45119746 @default.
- W127484015 hasConcept C7214806 @default.
- W127484015 hasConcept C8010536 @default.
- W127484015 hasConcept C80316258 @default.
- W127484015 hasConcept C93282013 @default.
- W127484015 hasConceptScore W127484015C102931765 @default.
- W127484015 hasConceptScore W127484015C111368507 @default.
- W127484015 hasConceptScore W127484015C121332964 @default.
- W127484015 hasConceptScore W127484015C127313418 @default.
- W127484015 hasConceptScore W127484015C136498428 @default.
- W127484015 hasConceptScore W127484015C147597530 @default.
- W127484015 hasConceptScore W127484015C147789679 @default.
- W127484015 hasConceptScore W127484015C150394285 @default.
- W127484015 hasConceptScore W127484015C152365726 @default.
- W127484015 hasConceptScore W127484015C178790620 @default.
- W127484015 hasConceptScore W127484015C184779094 @default.
- W127484015 hasConceptScore W127484015C185592680 @default.