Matches in SemOpenAlex for { <https://semopenalex.org/work/W2083177554> ?p ?o ?g. }
Showing items 1 to 94 of
94
with 100 items per page.
- W2083177554 endingPage "8507" @default.
- W2083177554 startingPage "8500" @default.
- W2083177554 abstract "The accuracy of the analytic bond-order potentials (BOP's) that were derived in the previous paper within the tight-binding (TB) formalism is studied for the case of diamond, graphite, and the hydrocarbon molecules. The simplified four-level variant, BOP4S, is found to reproduce the TB bond orders of the C-H and C-C $ensuremath{sigma}$ bonds to better than $6%$ due partly to the inclusion of the shape parameter ${(b}_{2}{/b}_{1}{)}^{2}.$ The two-level matrix-derived expression BOP2M is shown to provide a good description of the saturated and conjugate $ensuremath{pi}$ bonds, thereby overcoming the deficiencies of the Tersoff potential that are associated with overbinding of radicals and poor treatment of conjugacy. The analytic BOP's reproduce the C-H and C-C bond energies to better than $0.9$ eV per bond. The errors would be reduced if the analytic potentials were fitted to experiment rather than predicted directly from known TB parameters." @default.
- W2083177554 created "2016-06-24" @default.
- W2083177554 creator A5014351178 @default.
- W2083177554 creator A5033797326 @default.
- W2083177554 date "1999-04-01" @default.
- W2083177554 modified "2023-09-25" @default.
- W2083177554 title "Analytic bond-order potentials beyond Tersoff-Brenner. II. Application to the hydrocarbons" @default.
- W2083177554 cites W2001567980 @default.
- W2083177554 cites W2023616054 @default.
- W2083177554 cites W2028090311 @default.
- W2083177554 cites W2039959185 @default.
- W2083177554 cites W2064489628 @default.
- W2083177554 cites W2075966481 @default.
- W2083177554 cites W2085688023 @default.
- W2083177554 cites W2095518802 @default.
- W2083177554 cites W2147415793 @default.
- W2083177554 cites W2415374455 @default.
- W2083177554 cites W3022591904 @default.
- W2083177554 doi "https://doi.org/10.1103/physrevb.59.8500" @default.
- W2083177554 hasPublicationYear "1999" @default.
- W2083177554 type Work @default.
- W2083177554 sameAs 2083177554 @default.
- W2083177554 citedByCount "74" @default.
- W2083177554 countsByYear W20831775542012 @default.
- W2083177554 countsByYear W20831775542013 @default.
- W2083177554 countsByYear W20831775542015 @default.
- W2083177554 countsByYear W20831775542016 @default.
- W2083177554 countsByYear W20831775542017 @default.
- W2083177554 countsByYear W20831775542020 @default.
- W2083177554 countsByYear W20831775542021 @default.
- W2083177554 countsByYear W20831775542022 @default.
- W2083177554 countsByYear W20831775542023 @default.
- W2083177554 crossrefType "journal-article" @default.
- W2083177554 hasAuthorship W2083177554A5014351178 @default.
- W2083177554 hasAuthorship W2083177554A5033797326 @default.
- W2083177554 hasConcept C10138342 @default.
- W2083177554 hasConcept C121332964 @default.
- W2083177554 hasConcept C124600460 @default.
- W2083177554 hasConcept C142362112 @default.
- W2083177554 hasConcept C147597530 @default.
- W2083177554 hasConcept C153349607 @default.
- W2083177554 hasConcept C155860418 @default.
- W2083177554 hasConcept C162324750 @default.
- W2083177554 hasConcept C178790620 @default.
- W2083177554 hasConcept C182306322 @default.
- W2083177554 hasConcept C185592680 @default.
- W2083177554 hasConcept C192562407 @default.
- W2083177554 hasConcept C2776921476 @default.
- W2083177554 hasConcept C2777207669 @default.
- W2083177554 hasConcept C32909587 @default.
- W2083177554 hasConcept C558565934 @default.
- W2083177554 hasConcept C62520636 @default.
- W2083177554 hasConcept C73301696 @default.
- W2083177554 hasConcept C97355855 @default.
- W2083177554 hasConceptScore W2083177554C10138342 @default.
- W2083177554 hasConceptScore W2083177554C121332964 @default.
- W2083177554 hasConceptScore W2083177554C124600460 @default.
- W2083177554 hasConceptScore W2083177554C142362112 @default.
- W2083177554 hasConceptScore W2083177554C147597530 @default.
- W2083177554 hasConceptScore W2083177554C153349607 @default.
- W2083177554 hasConceptScore W2083177554C155860418 @default.
- W2083177554 hasConceptScore W2083177554C162324750 @default.
- W2083177554 hasConceptScore W2083177554C178790620 @default.
- W2083177554 hasConceptScore W2083177554C182306322 @default.
- W2083177554 hasConceptScore W2083177554C185592680 @default.
- W2083177554 hasConceptScore W2083177554C192562407 @default.
- W2083177554 hasConceptScore W2083177554C2776921476 @default.
- W2083177554 hasConceptScore W2083177554C2777207669 @default.
- W2083177554 hasConceptScore W2083177554C32909587 @default.
- W2083177554 hasConceptScore W2083177554C558565934 @default.
- W2083177554 hasConceptScore W2083177554C62520636 @default.
- W2083177554 hasConceptScore W2083177554C73301696 @default.
- W2083177554 hasConceptScore W2083177554C97355855 @default.
- W2083177554 hasIssue "13" @default.
- W2083177554 hasLocation W20831775541 @default.
- W2083177554 hasOpenAccess W2083177554 @default.
- W2083177554 hasPrimaryLocation W20831775541 @default.
- W2083177554 hasRelatedWork W1990842728 @default.
- W2083177554 hasRelatedWork W2001968403 @default.
- W2083177554 hasRelatedWork W2013981519 @default.
- W2083177554 hasRelatedWork W2038824423 @default.
- W2083177554 hasRelatedWork W2066035389 @default.
- W2083177554 hasRelatedWork W2379189976 @default.
- W2083177554 hasRelatedWork W2392113061 @default.
- W2083177554 hasRelatedWork W2806573260 @default.
- W2083177554 hasRelatedWork W2901594815 @default.
- W2083177554 hasRelatedWork W3156424397 @default.
- W2083177554 hasVolume "59" @default.
- W2083177554 isParatext "false" @default.
- W2083177554 isRetracted "false" @default.
- W2083177554 magId "2083177554" @default.
- W2083177554 workType "article" @default.