Matches in SemOpenAlex for { <https://semopenalex.org/work/W2035553669> ?p ?o ?g. }
- W2035553669 endingPage "173" @default.
- W2035553669 startingPage "165" @default.
- W2035553669 abstract "The NiSin (n=1−8) clusters are investigated computationally using a Density Functional approach. Geometry optimizations of the NiSin (n=1−8) units are carried out under the constraint of well-defined symmetries at the B3LYP level employing a pseudopotential method in conjunction with Los Alamos double zeta basis sets. Consequently, the resulting total energies, natural populations, fragmentation energies, and equilibrium geometries of the NiSin (n=1−8) clusters are presented and discussed. Theoretical results show that the Ni atom in the small NiSin clusters absorbs on the surface site, and that the Ni atom in the NiSi8 cluster prefers being encapsulated into the Si frame. The most stable NiSin (n=1, 2) and NiSin (n=3−8) clusters correspond to the triplet and singlet spin configurations, respectively. The natural population of the Ni atom in the most stable NiSin (n=1−8) clusters varies from positive to negative. The relative stabilities are discussed; the calculated results reveal that the NiSi8 cluster is the most stable structure." @default.
- W2035553669 created "2016-06-24" @default.
- W2035553669 creator A5006077822 @default.
- W2035553669 creator A5022689695 @default.
- W2035553669 creator A5036790255 @default.
- W2035553669 creator A5081844561 @default.
- W2035553669 date "2005-03-01" @default.
- W2035553669 modified "2023-09-25" @default.
- W2035553669 title "A computational investigation of the Ni-doped Sin(n=1−8) clusters by a density functional method" @default.
- W2035553669 cites W1633354338 @default.
- W2035553669 cites W1670532903 @default.
- W2035553669 cites W1947832085 @default.
- W2035553669 cites W1964986065 @default.
- W2035553669 cites W1969278339 @default.
- W2035553669 cites W1977950640 @default.
- W2035553669 cites W1978683707 @default.
- W2035553669 cites W1983686821 @default.
- W2035553669 cites W1985339218 @default.
- W2035553669 cites W1994999737 @default.
- W2035553669 cites W1995556040 @default.
- W2035553669 cites W2000903141 @default.
- W2035553669 cites W2003828512 @default.
- W2035553669 cites W2011452015 @default.
- W2035553669 cites W2018756027 @default.
- W2035553669 cites W2021156936 @default.
- W2035553669 cites W2028299411 @default.
- W2035553669 cites W2032560861 @default.
- W2035553669 cites W2034057029 @default.
- W2035553669 cites W2038210721 @default.
- W2035553669 cites W2041512102 @default.
- W2035553669 cites W2051424184 @default.
- W2035553669 cites W2055467624 @default.
- W2035553669 cites W2058912260 @default.
- W2035553669 cites W2061003052 @default.
- W2035553669 cites W2065978241 @default.
- W2035553669 cites W2066745072 @default.
- W2035553669 cites W2069152032 @default.
- W2035553669 cites W2069542682 @default.
- W2035553669 cites W2084396157 @default.
- W2035553669 cites W2087742123 @default.
- W2035553669 cites W2172101401 @default.
- W2035553669 cites W2914233597 @default.
- W2035553669 cites W4252871741 @default.
- W2035553669 cites W92260671 @default.
- W2035553669 doi "https://doi.org/10.1016/j.theochem.2005.01.005" @default.
- W2035553669 hasPublicationYear "2005" @default.
- W2035553669 type Work @default.
- W2035553669 sameAs 2035553669 @default.
- W2035553669 citedByCount "38" @default.
- W2035553669 countsByYear W20355536692012 @default.
- W2035553669 countsByYear W20355536692013 @default.
- W2035553669 countsByYear W20355536692014 @default.
- W2035553669 countsByYear W20355536692015 @default.
- W2035553669 countsByYear W20355536692017 @default.
- W2035553669 countsByYear W20355536692018 @default.
- W2035553669 countsByYear W20355536692020 @default.
- W2035553669 countsByYear W20355536692021 @default.
- W2035553669 countsByYear W20355536692022 @default.
- W2035553669 countsByYear W20355536692023 @default.
- W2035553669 crossrefType "journal-article" @default.
- W2035553669 hasAuthorship W2035553669A5006077822 @default.
- W2035553669 hasAuthorship W2035553669A5022689695 @default.
- W2035553669 hasAuthorship W2035553669A5036790255 @default.
- W2035553669 hasAuthorship W2035553669A5081844561 @default.
- W2035553669 hasConcept C111919701 @default.
- W2035553669 hasConcept C121332964 @default.
- W2035553669 hasConcept C132378524 @default.
- W2035553669 hasConcept C144024400 @default.
- W2035553669 hasConcept C147597530 @default.
- W2035553669 hasConcept C149635348 @default.
- W2035553669 hasConcept C149923435 @default.
- W2035553669 hasConcept C152365726 @default.
- W2035553669 hasConcept C159467904 @default.
- W2035553669 hasConcept C164866538 @default.
- W2035553669 hasConcept C178790620 @default.
- W2035553669 hasConcept C181500209 @default.
- W2035553669 hasConcept C184779094 @default.
- W2035553669 hasConcept C185592680 @default.
- W2035553669 hasConcept C191015642 @default.
- W2035553669 hasConcept C199360897 @default.
- W2035553669 hasConcept C2778457984 @default.
- W2035553669 hasConcept C2908647359 @default.
- W2035553669 hasConcept C33062035 @default.
- W2035553669 hasConcept C41008148 @default.
- W2035553669 hasConcept C41999313 @default.
- W2035553669 hasConcept C4937899 @default.
- W2035553669 hasConcept C58312451 @default.
- W2035553669 hasConcept C8010536 @default.
- W2035553669 hasConceptScore W2035553669C111919701 @default.
- W2035553669 hasConceptScore W2035553669C121332964 @default.
- W2035553669 hasConceptScore W2035553669C132378524 @default.
- W2035553669 hasConceptScore W2035553669C144024400 @default.
- W2035553669 hasConceptScore W2035553669C147597530 @default.
- W2035553669 hasConceptScore W2035553669C149635348 @default.
- W2035553669 hasConceptScore W2035553669C149923435 @default.
- W2035553669 hasConceptScore W2035553669C152365726 @default.
- W2035553669 hasConceptScore W2035553669C159467904 @default.
- W2035553669 hasConceptScore W2035553669C164866538 @default.