Matches in SemOpenAlex for { <https://semopenalex.org/work/W1965657196> ?p ?o ?g. }
- W1965657196 endingPage "7208" @default.
- W1965657196 startingPage "7203" @default.
- W1965657196 abstract "The interaction of atomic hydrogen with ${mathrm{C}}_{4}$${mathrm{H}}_{9}$, ${mathrm{Si}}_{4}$${mathrm{H}}_{9}$, and ${mathrm{Ge}}_{4}$${mathrm{H}}_{9}$ model clusters has been studied using all-electron and pseudopotential ab initio Hartree-Fock computations with basis sets of increasing flexibility. The results show that the effect of polarization functions is important in order to reproduce the experimental findings, but their inclusion only for the atoms directly involved in the chemisorption bond is usually sufficient. For the systems H-${mathrm{C}}_{4}$${mathrm{H}}_{9}$ and H-${mathrm{Si}}_{4}$${mathrm{H}}_{9}$ all-electron and pseudopotential results are in excellent agreement when basis sets of comparable quality are used. Besides, semiempirical modified-neglect-of-differential-overlap computations provide quite reliable results both for diamond and silicon and have been used to investigate larger model clusters. The results confirm the local nature of chemisorption and further justify the use of minimal ${X}_{4}$${mathrm{H}}_{9}$ model clusters." @default.
- W1965657196 created "2016-06-24" @default.
- W1965657196 creator A5010186446 @default.
- W1965657196 creator A5030230442 @default.
- W1965657196 creator A5043607479 @default.
- W1965657196 creator A5051436886 @default.
- W1965657196 creator A5063134011 @default.
- W1965657196 creator A5083221636 @default.
- W1965657196 date "1986-11-15" @default.
- W1965657196 modified "2023-10-09" @default.
- W1965657196 title "Nonempirical cluster-model study of the chemisorption of atomic hydrogen on the (111) surface of diamondlike crystals" @default.
- W1965657196 cites W1963643089 @default.
- W1965657196 cites W1964500170 @default.
- W1965657196 cites W1965525965 @default.
- W1965657196 cites W1967485708 @default.
- W1965657196 cites W1973798914 @default.
- W1965657196 cites W1976106600 @default.
- W1965657196 cites W1983001069 @default.
- W1965657196 cites W1988782810 @default.
- W1965657196 cites W1988849742 @default.
- W1965657196 cites W1992326576 @default.
- W1965657196 cites W1993395665 @default.
- W1965657196 cites W1999164315 @default.
- W1965657196 cites W1999813067 @default.
- W1965657196 cites W2006787354 @default.
- W1965657196 cites W2006930438 @default.
- W1965657196 cites W2008971152 @default.
- W1965657196 cites W2010501869 @default.
- W1965657196 cites W2013108711 @default.
- W1965657196 cites W2017590364 @default.
- W1965657196 cites W2018710368 @default.
- W1965657196 cites W2020976704 @default.
- W1965657196 cites W2022386612 @default.
- W1965657196 cites W2024778328 @default.
- W1965657196 cites W2025510413 @default.
- W1965657196 cites W2030458099 @default.
- W1965657196 cites W2031463064 @default.
- W1965657196 cites W2037887926 @default.
- W1965657196 cites W2039639984 @default.
- W1965657196 cites W2046412723 @default.
- W1965657196 cites W2050612564 @default.
- W1965657196 cites W2050839255 @default.
- W1965657196 cites W2053168415 @default.
- W1965657196 cites W2054904715 @default.
- W1965657196 cites W2055694017 @default.
- W1965657196 cites W2065165155 @default.
- W1965657196 cites W2067291596 @default.
- W1965657196 cites W2074034911 @default.
- W1965657196 cites W2074870489 @default.
- W1965657196 cites W2086718288 @default.
- W1965657196 cites W2090088433 @default.
- W1965657196 cites W2090981451 @default.
- W1965657196 cites W2092717154 @default.
- W1965657196 cites W2094642658 @default.
- W1965657196 cites W2119819790 @default.
- W1965657196 cites W2152143484 @default.
- W1965657196 cites W3005508202 @default.
- W1965657196 cites W3138373044 @default.
- W1965657196 doi "https://doi.org/10.1103/physrevb.34.7203" @default.
- W1965657196 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/9939376" @default.
- W1965657196 hasPublicationYear "1986" @default.
- W1965657196 type Work @default.
- W1965657196 sameAs 1965657196 @default.
- W1965657196 citedByCount "24" @default.
- W1965657196 crossrefType "journal-article" @default.
- W1965657196 hasAuthorship W1965657196A5010186446 @default.
- W1965657196 hasAuthorship W1965657196A5030230442 @default.
- W1965657196 hasAuthorship W1965657196A5043607479 @default.
- W1965657196 hasAuthorship W1965657196A5051436886 @default.
- W1965657196 hasAuthorship W1965657196A5063134011 @default.
- W1965657196 hasAuthorship W1965657196A5083221636 @default.
- W1965657196 hasBestOaLocation W19656571962 @default.
- W1965657196 hasConcept C121332964 @default.
- W1965657196 hasConcept C132378524 @default.
- W1965657196 hasConcept C147789679 @default.
- W1965657196 hasConcept C150394285 @default.
- W1965657196 hasConcept C159985019 @default.
- W1965657196 hasConcept C164866538 @default.
- W1965657196 hasConcept C184779094 @default.
- W1965657196 hasConcept C185592680 @default.
- W1965657196 hasConcept C192562407 @default.
- W1965657196 hasConcept C199360897 @default.
- W1965657196 hasConcept C2776921476 @default.
- W1965657196 hasConcept C2781442258 @default.
- W1965657196 hasConcept C33790079 @default.
- W1965657196 hasConcept C41008148 @default.
- W1965657196 hasConcept C512968161 @default.
- W1965657196 hasConcept C62520636 @default.
- W1965657196 hasConcept C8010536 @default.
- W1965657196 hasConceptScore W1965657196C121332964 @default.
- W1965657196 hasConceptScore W1965657196C132378524 @default.
- W1965657196 hasConceptScore W1965657196C147789679 @default.
- W1965657196 hasConceptScore W1965657196C150394285 @default.
- W1965657196 hasConceptScore W1965657196C159985019 @default.
- W1965657196 hasConceptScore W1965657196C164866538 @default.
- W1965657196 hasConceptScore W1965657196C184779094 @default.
- W1965657196 hasConceptScore W1965657196C185592680 @default.
- W1965657196 hasConceptScore W1965657196C192562407 @default.