Matches in SemOpenAlex for { <https://semopenalex.org/work/W2068280372> ?p ?o ?g. }
- W2068280372 endingPage "137" @default.
- W2068280372 startingPage "119" @default.
- W2068280372 abstract "The adequacy of a slab model in ab-initio calculations of ionic crystal surfaces is critically discussed. The role of electrostatic terms is first analysed through the examples of the (001) and (011) faces of MgO, and the (0001) face of α-alumina. It is shown that if a few repeat units parallel to the exposed face are included in the slab, the electrostatic field due to the missing semi-infinite crystal is negligible at the opposite face of the slab, provided that the repeat unit has no net dipole perpendicular to the face. As a consequence, all important electrostatic effects are accurately taken into account in a slab model. For testing “chemical” effects at the two slab endings and their possible interdependence, calculations have been effected for α-alumina slabs of different thickness, using an Hartree-Fock periodic approach, and adopting a minimal STO-3G basis set for the involved atoms. It is shown that the distance of surface A9 atoms from the layer of underlying O atoms is considerably decreased (by more than 0.2 Å) with respect to the unrelaxed value. This relaxation entails important changes in the surface formation energy and in the location of surface states, but these effects are almost independent of slab thickness. It is argued that the thin film model is adequate for the study of ionic crystal surfaces, and improving the quality of the basis set is more important than increasing the slab thickness beyond a few layers." @default.
- W2068280372 created "2016-06-24" @default.
- W2068280372 creator A5008962826 @default.
- W2068280372 creator A5027086608 @default.
- W2068280372 creator A5082144599 @default.
- W2068280372 creator A5089659275 @default.
- W2068280372 date "1987-01-01" @default.
- W2068280372 modified "2023-10-18" @default.
- W2068280372 title "Hartree-fock ab-initio characterization of ionic crystal surfaces with a slab model. The (0001) face of α-Al2O3" @default.
- W2068280372 cites W1422066213 @default.
- W2068280372 cites W1538953710 @default.
- W2068280372 cites W1571915668 @default.
- W2068280372 cites W1964531032 @default.
- W2068280372 cites W1989027002 @default.
- W2068280372 cites W1989217007 @default.
- W2068280372 cites W1992319966 @default.
- W2068280372 cites W1992691962 @default.
- W2068280372 cites W1993417042 @default.
- W2068280372 cites W1996633123 @default.
- W2068280372 cites W2006787354 @default.
- W2068280372 cites W2008625578 @default.
- W2068280372 cites W2009308817 @default.
- W2068280372 cites W2012438843 @default.
- W2068280372 cites W2014238141 @default.
- W2068280372 cites W2016066476 @default.
- W2068280372 cites W2021932572 @default.
- W2068280372 cites W2024276519 @default.
- W2068280372 cites W2027345572 @default.
- W2068280372 cites W2028341195 @default.
- W2068280372 cites W2042155693 @default.
- W2068280372 cites W2048572227 @default.
- W2068280372 cites W2053336603 @default.
- W2068280372 cites W2057024110 @default.
- W2068280372 cites W2060586141 @default.
- W2068280372 cites W2063335635 @default.
- W2068280372 cites W2065542007 @default.
- W2068280372 cites W2066910551 @default.
- W2068280372 cites W2071266372 @default.
- W2068280372 cites W2080503082 @default.
- W2068280372 cites W2085035909 @default.
- W2068280372 cites W2086803716 @default.
- W2068280372 cites W2088803174 @default.
- W2068280372 cites W2089384783 @default.
- W2068280372 cites W2091743099 @default.
- W2068280372 cites W2092020045 @default.
- W2068280372 cites W2131559824 @default.
- W2068280372 cites W2320631695 @default.
- W2068280372 cites W4230299717 @default.
- W2068280372 cites W2087112751 @default.
- W2068280372 doi "https://doi.org/10.1016/s0079-6816(87)80009-6" @default.
- W2068280372 hasPublicationYear "1987" @default.
- W2068280372 type Work @default.
- W2068280372 sameAs 2068280372 @default.
- W2068280372 citedByCount "43" @default.
- W2068280372 countsByYear W20682803722013 @default.
- W2068280372 countsByYear W20682803722018 @default.
- W2068280372 crossrefType "journal-article" @default.
- W2068280372 hasAuthorship W2068280372A5008962826 @default.
- W2068280372 hasAuthorship W2068280372A5027086608 @default.
- W2068280372 hasAuthorship W2068280372A5082144599 @default.
- W2068280372 hasAuthorship W2068280372A5089659275 @default.
- W2068280372 hasConcept C113630233 @default.
- W2068280372 hasConcept C113740112 @default.
- W2068280372 hasConcept C121332964 @default.
- W2068280372 hasConcept C145148216 @default.
- W2068280372 hasConcept C147597530 @default.
- W2068280372 hasConcept C152365726 @default.
- W2068280372 hasConcept C15744967 @default.
- W2068280372 hasConcept C173523689 @default.
- W2068280372 hasConcept C178790620 @default.
- W2068280372 hasConcept C185592680 @default.
- W2068280372 hasConcept C192562407 @default.
- W2068280372 hasConcept C199360897 @default.
- W2068280372 hasConcept C199631012 @default.
- W2068280372 hasConcept C2182769 @default.
- W2068280372 hasConcept C2524010 @default.
- W2068280372 hasConcept C26873012 @default.
- W2068280372 hasConcept C2776029896 @default.
- W2068280372 hasConcept C2781285689 @default.
- W2068280372 hasConcept C2781442258 @default.
- W2068280372 hasConcept C33923547 @default.
- W2068280372 hasConcept C41008148 @default.
- W2068280372 hasConcept C41999313 @default.
- W2068280372 hasConcept C65956243 @default.
- W2068280372 hasConcept C77805123 @default.
- W2068280372 hasConcept C8058405 @default.
- W2068280372 hasConceptScore W2068280372C113630233 @default.
- W2068280372 hasConceptScore W2068280372C113740112 @default.
- W2068280372 hasConceptScore W2068280372C121332964 @default.
- W2068280372 hasConceptScore W2068280372C145148216 @default.
- W2068280372 hasConceptScore W2068280372C147597530 @default.
- W2068280372 hasConceptScore W2068280372C152365726 @default.
- W2068280372 hasConceptScore W2068280372C15744967 @default.
- W2068280372 hasConceptScore W2068280372C173523689 @default.
- W2068280372 hasConceptScore W2068280372C178790620 @default.
- W2068280372 hasConceptScore W2068280372C185592680 @default.
- W2068280372 hasConceptScore W2068280372C192562407 @default.
- W2068280372 hasConceptScore W2068280372C199360897 @default.