Matches in SemOpenAlex for { <https://semopenalex.org/work/W4311169982> ?p ?o ?g. }
Showing items 1 to 89 of
89
with 100 items per page.
- W4311169982 endingPage "012023" @default.
- W4311169982 startingPage "012023" @default.
- W4311169982 abstract "Abstract The mono-lanthanum silicide clusters LaSi n (n=1-6) have been studied adopting the relativistic density functional calculation with generalized gradient approximation. Considering different spin configurations, we calculated and discussed the equilibrium geometries, charge populations, the HOMO-LUMO gaps, as well as infrared (IR) absorption spectra of LaSi n (n=1-6) clusters. It is found that: the lowest-lying LaSi n (n=1-6) clusters basically maintain a similar framework to the low-lying Si n+1 clusters, and the La atoms prefer the surface sites. The relative stabilities are investigated based on the calculation of fragmentation energies and, showing that LaSi 2 , LaSi 4 , and LaSi 5 clusters have enhanced stabilities. Charge populations analysis shows that the charges transfer from La atom to Si n framework and the La atom acts as an electron donor. HOMO-LUMO gaps indicate that LaSi 2 and LaSi 5 clusters have higher chemical stabilities. IR absorption spectrum and vibrational mode analysis show that the highest frequency absorption peaks all correspond to the breathing mode of the silicon framework, and the characteristic infrared absorption peaks caused by La atom vibration, except for LaSi dimer, all appeared in the low-frequency region." @default.
- W4311169982 created "2022-12-24" @default.
- W4311169982 creator A5006077822 @default.
- W4311169982 creator A5007807776 @default.
- W4311169982 creator A5018205406 @default.
- W4311169982 date "2022-12-01" @default.
- W4311169982 modified "2023-10-14" @default.
- W4311169982 title "Relativistic density functional investigation of the mono-lanthanum silicide clusters LaSin (n=1-6): geometries, electronic properties and IR spectra" @default.
- W4311169982 cites W1992788649 @default.
- W4311169982 cites W2036192538 @default.
- W4311169982 cites W2041512102 @default.
- W4311169982 cites W2045064630 @default.
- W4311169982 cites W2053086050 @default.
- W4311169982 cites W2055770627 @default.
- W4311169982 cites W2068017281 @default.
- W4311169982 cites W2130890276 @default.
- W4311169982 cites W2150345533 @default.
- W4311169982 cites W2166198169 @default.
- W4311169982 cites W2931589637 @default.
- W4311169982 cites W4211265508 @default.
- W4311169982 doi "https://doi.org/10.1088/1742-6596/2393/1/012023" @default.
- W4311169982 hasPublicationYear "2022" @default.
- W4311169982 type Work @default.
- W4311169982 citedByCount "0" @default.
- W4311169982 crossrefType "journal-article" @default.
- W4311169982 hasAuthorship W4311169982A5006077822 @default.
- W4311169982 hasAuthorship W4311169982A5007807776 @default.
- W4311169982 hasAuthorship W4311169982A5018205406 @default.
- W4311169982 hasBestOaLocation W43111699821 @default.
- W4311169982 hasConcept C119824511 @default.
- W4311169982 hasConcept C121332964 @default.
- W4311169982 hasConcept C125287762 @default.
- W4311169982 hasConcept C14158195 @default.
- W4311169982 hasConcept C147597530 @default.
- W4311169982 hasConcept C149635348 @default.
- W4311169982 hasConcept C152365726 @default.
- W4311169982 hasConcept C153642686 @default.
- W4311169982 hasConcept C159985019 @default.
- W4311169982 hasConcept C178790620 @default.
- W4311169982 hasConcept C179104552 @default.
- W4311169982 hasConcept C184779094 @default.
- W4311169982 hasConcept C185592680 @default.
- W4311169982 hasConcept C192562407 @default.
- W4311169982 hasConcept C32909587 @default.
- W4311169982 hasConcept C41008148 @default.
- W4311169982 hasConcept C555894677 @default.
- W4311169982 hasConcept C58312451 @default.
- W4311169982 hasConcept C62520636 @default.
- W4311169982 hasConcept C8010536 @default.
- W4311169982 hasConceptScore W4311169982C119824511 @default.
- W4311169982 hasConceptScore W4311169982C121332964 @default.
- W4311169982 hasConceptScore W4311169982C125287762 @default.
- W4311169982 hasConceptScore W4311169982C14158195 @default.
- W4311169982 hasConceptScore W4311169982C147597530 @default.
- W4311169982 hasConceptScore W4311169982C149635348 @default.
- W4311169982 hasConceptScore W4311169982C152365726 @default.
- W4311169982 hasConceptScore W4311169982C153642686 @default.
- W4311169982 hasConceptScore W4311169982C159985019 @default.
- W4311169982 hasConceptScore W4311169982C178790620 @default.
- W4311169982 hasConceptScore W4311169982C179104552 @default.
- W4311169982 hasConceptScore W4311169982C184779094 @default.
- W4311169982 hasConceptScore W4311169982C185592680 @default.
- W4311169982 hasConceptScore W4311169982C192562407 @default.
- W4311169982 hasConceptScore W4311169982C32909587 @default.
- W4311169982 hasConceptScore W4311169982C41008148 @default.
- W4311169982 hasConceptScore W4311169982C555894677 @default.
- W4311169982 hasConceptScore W4311169982C58312451 @default.
- W4311169982 hasConceptScore W4311169982C62520636 @default.
- W4311169982 hasConceptScore W4311169982C8010536 @default.
- W4311169982 hasIssue "1" @default.
- W4311169982 hasLocation W43111699821 @default.
- W4311169982 hasOpenAccess W4311169982 @default.
- W4311169982 hasPrimaryLocation W43111699821 @default.
- W4311169982 hasRelatedWork W2087700749 @default.
- W4311169982 hasRelatedWork W2095488277 @default.
- W4311169982 hasRelatedWork W2139244147 @default.
- W4311169982 hasRelatedWork W2320755284 @default.
- W4311169982 hasRelatedWork W2573755861 @default.
- W4311169982 hasRelatedWork W2619854626 @default.
- W4311169982 hasRelatedWork W2786818208 @default.
- W4311169982 hasRelatedWork W2957861892 @default.
- W4311169982 hasRelatedWork W4233759044 @default.
- W4311169982 hasRelatedWork W4280624824 @default.
- W4311169982 hasVolume "2393" @default.
- W4311169982 isParatext "false" @default.
- W4311169982 isRetracted "false" @default.
- W4311169982 workType "article" @default.