Matches in SemOpenAlex for { <https://semopenalex.org/work/W2082744911> ?p ?o ?g. }
- W2082744911 abstract "Slab and cluster models are used to study H2 desorption from a single dimer of the Si(100)−2 × 1 surface. The cluster models are constructed using geometries obtained from slab-model optimizations. The largest cluster model considered, Si89H62, contains eight surface dimers and gives reaction and activation energies for desorption nearly identical with the slab-model values when the same electronic structure method is used. The barrier for H2 desorption, calculated using the Si89H62 cluster model and the Becke3LYP functional, is 64.3 kcal/mol. When this result is corrected for the effects of basis set expansion and vibrational zero-point energy correction, the barrier decreases to about 61.0 kcal/mol, which is only 4.0 kcal/mol greater than the observed desorption barrier." @default.
- W2082744911 created "2016-06-24" @default.
- W2082744911 creator A5019158207 @default.
- W2082744911 creator A5026983864 @default.
- W2082744911 creator A5028692913 @default.
- W2082744911 creator A5088747090 @default.
- W2082744911 date "2001-02-22" @default.
- W2082744911 modified "2023-09-25" @default.
- W2082744911 title "Concerted Use of Slab and Cluster Models in an ab Initio Study of Hydrogen Desorption from the Si(100) Surface" @default.
- W2082744911 cites W1628281873 @default.
- W2082744911 cites W1966771346 @default.
- W2082744911 cites W1968343995 @default.
- W2082744911 cites W1971275758 @default.
- W2082744911 cites W1971366372 @default.
- W2082744911 cites W1974664861 @default.
- W2082744911 cites W1975708211 @default.
- W2082744911 cites W1975799024 @default.
- W2082744911 cites W1979378466 @default.
- W2082744911 cites W1984974663 @default.
- W2082744911 cites W1985450754 @default.
- W2082744911 cites W1991251390 @default.
- W2082744911 cites W1993013485 @default.
- W2082744911 cites W2007395042 @default.
- W2082744911 cites W2008035933 @default.
- W2082744911 cites W2009439470 @default.
- W2082744911 cites W2013183108 @default.
- W2082744911 cites W2018841009 @default.
- W2082744911 cites W2020983705 @default.
- W2082744911 cites W2020984710 @default.
- W2082744911 cites W2022469083 @default.
- W2082744911 cites W2022511777 @default.
- W2082744911 cites W2023032599 @default.
- W2082744911 cites W2023933011 @default.
- W2082744911 cites W2024429075 @default.
- W2082744911 cites W2026785252 @default.
- W2082744911 cites W2028956342 @default.
- W2082744911 cites W2037073175 @default.
- W2082744911 cites W2038628579 @default.
- W2082744911 cites W2041893866 @default.
- W2082744911 cites W2046412723 @default.
- W2082744911 cites W2048824119 @default.
- W2082744911 cites W2054960930 @default.
- W2082744911 cites W2055413650 @default.
- W2082744911 cites W2055467624 @default.
- W2082744911 cites W2058214407 @default.
- W2082744911 cites W2063772550 @default.
- W2082744911 cites W2066038783 @default.
- W2082744911 cites W2069970015 @default.
- W2082744911 cites W2074045165 @default.
- W2082744911 cites W2075662351 @default.
- W2082744911 cites W2078441004 @default.
- W2082744911 cites W2078693449 @default.
- W2082744911 cites W2079105963 @default.
- W2082744911 cites W2079460619 @default.
- W2082744911 cites W2079473982 @default.
- W2082744911 cites W2079625725 @default.
- W2082744911 cites W2079646333 @default.
- W2082744911 cites W2083222334 @default.
- W2082744911 cites W2085723122 @default.
- W2082744911 cites W2087138302 @default.
- W2082744911 cites W2087585288 @default.
- W2082744911 cites W2087698390 @default.
- W2082744911 cites W2090984502 @default.
- W2082744911 cites W2091993043 @default.
- W2082744911 cites W2092105166 @default.
- W2082744911 cites W2092845487 @default.
- W2082744911 cites W2094642658 @default.
- W2082744911 cites W2102964261 @default.
- W2082744911 cites W2125501758 @default.
- W2082744911 cites W2150048070 @default.
- W2082744911 cites W2154911195 @default.
- W2082744911 cites W2172261176 @default.
- W2082744911 cites W3004465863 @default.
- W2082744911 cites W4242582203 @default.
- W2082744911 cites W4247960614 @default.
- W2082744911 doi "https://doi.org/10.1021/jp0035176" @default.
- W2082744911 hasPublicationYear "2001" @default.
- W2082744911 type Work @default.
- W2082744911 sameAs 2082744911 @default.
- W2082744911 citedByCount "41" @default.
- W2082744911 countsByYear W20827449112012 @default.
- W2082744911 countsByYear W20827449112013 @default.
- W2082744911 countsByYear W20827449112017 @default.
- W2082744911 countsByYear W20827449112018 @default.
- W2082744911 countsByYear W20827449112020 @default.
- W2082744911 countsByYear W20827449112021 @default.
- W2082744911 countsByYear W20827449112023 @default.
- W2082744911 crossrefType "journal-article" @default.
- W2082744911 hasAuthorship W2082744911A5019158207 @default.
- W2082744911 hasAuthorship W2082744911A5026983864 @default.
- W2082744911 hasAuthorship W2082744911A5028692913 @default.
- W2082744911 hasAuthorship W2082744911A5088747090 @default.
- W2082744911 hasConcept C113740112 @default.
- W2082744911 hasConcept C121332964 @default.
- W2082744911 hasConcept C147597530 @default.
- W2082744911 hasConcept C147789679 @default.
- W2082744911 hasConcept C150394285 @default.
- W2082744911 hasConcept C152365726 @default.
- W2082744911 hasConcept C162711632 @default.
- W2082744911 hasConcept C164866538 @default.