Matches in SemOpenAlex for { <https://semopenalex.org/work/W2013404207> ?p ?o ?g. }
Showing items 1 to 94 of
94
with 100 items per page.
- W2013404207 endingPage "227" @default.
- W2013404207 startingPage "224" @default.
- W2013404207 abstract "Abstract The lattice dynamics of quartz have been the subject of considerable experimental and theoretical study. The energies of phonon normal modes in the alpha-quartz crystal calculated by analyzing the change of forces on atoms with their displacements from their equilibrium positions in the hydrogen-passivated small cluster of H16Si7O6 in other viewpoint of crystal symmetry. The calculation is done by using the standard density functional theory with the exchange–correlation potential in the B3LYP Hamiltonian form in 6-311+G (2d) basis set. In order to simulate the actual situation of the crystal, we propose an idea to make the atom displacements in accordance with the direction of each actual lattice vibration in the crystal. The normal mode frequencies and the corresponding normal modes assignments were theoretically studied using the Gaussian 03 package. Finally, we obtain that the calculated normal mode frequencies with the B3LYP density functionals are generally consistent with the observed spectra. Results obtained from calculations basing on B3LYP have been reported. The final agreement between experiment and theory appears convincing." @default.
- W2013404207 created "2016-06-24" @default.
- W2013404207 creator A5041140334 @default.
- W2013404207 creator A5051696637 @default.
- W2013404207 date "2014-01-01" @default.
- W2013404207 modified "2023-09-25" @default.
- W2013404207 title "The calculation of the energies of phonon normal modes in the alpha-quartz crystal by analyzing the change of forces on atoms in the hydrogen-passivated small cluster of H16Si7O6" @default.
- W2013404207 cites W1973836285 @default.
- W2013404207 cites W1977379311 @default.
- W2013404207 cites W1977584896 @default.
- W2013404207 cites W1984757039 @default.
- W2013404207 cites W1988991861 @default.
- W2013404207 cites W1992283463 @default.
- W2013404207 cites W2002170370 @default.
- W2013404207 cites W2006524092 @default.
- W2013404207 cites W2020537654 @default.
- W2013404207 cites W2023271753 @default.
- W2013404207 cites W2024523926 @default.
- W2013404207 cites W2032359084 @default.
- W2013404207 cites W2034711550 @default.
- W2013404207 cites W2036075367 @default.
- W2013404207 cites W2038533471 @default.
- W2013404207 cites W2041517847 @default.
- W2013404207 cites W2047160737 @default.
- W2013404207 cites W2055873205 @default.
- W2013404207 cites W2062269795 @default.
- W2013404207 cites W2072234989 @default.
- W2013404207 cites W2079201522 @default.
- W2013404207 cites W2079789012 @default.
- W2013404207 cites W2086957099 @default.
- W2013404207 cites W2090656796 @default.
- W2013404207 cites W2092934736 @default.
- W2013404207 cites W2111913933 @default.
- W2013404207 cites W2134322455 @default.
- W2013404207 cites W2150767684 @default.
- W2013404207 cites W409373682 @default.
- W2013404207 doi "https://doi.org/10.1016/j.ijleo.2013.06.097" @default.
- W2013404207 hasPublicationYear "2014" @default.
- W2013404207 type Work @default.
- W2013404207 sameAs 2013404207 @default.
- W2013404207 citedByCount "1" @default.
- W2013404207 countsByYear W20134042072023 @default.
- W2013404207 crossrefType "journal-article" @default.
- W2013404207 hasAuthorship W2013404207A5041140334 @default.
- W2013404207 hasAuthorship W2013404207A5051696637 @default.
- W2013404207 hasConcept C121332964 @default.
- W2013404207 hasConcept C159985019 @default.
- W2013404207 hasConcept C164866538 @default.
- W2013404207 hasConcept C184779094 @default.
- W2013404207 hasConcept C192562407 @default.
- W2013404207 hasConcept C199360897 @default.
- W2013404207 hasConcept C24169881 @default.
- W2013404207 hasConcept C26873012 @default.
- W2013404207 hasConcept C2779870107 @default.
- W2013404207 hasConcept C2781285689 @default.
- W2013404207 hasConcept C41008148 @default.
- W2013404207 hasConcept C41999313 @default.
- W2013404207 hasConcept C512968161 @default.
- W2013404207 hasConcept C62520636 @default.
- W2013404207 hasConceptScore W2013404207C121332964 @default.
- W2013404207 hasConceptScore W2013404207C159985019 @default.
- W2013404207 hasConceptScore W2013404207C164866538 @default.
- W2013404207 hasConceptScore W2013404207C184779094 @default.
- W2013404207 hasConceptScore W2013404207C192562407 @default.
- W2013404207 hasConceptScore W2013404207C199360897 @default.
- W2013404207 hasConceptScore W2013404207C24169881 @default.
- W2013404207 hasConceptScore W2013404207C26873012 @default.
- W2013404207 hasConceptScore W2013404207C2779870107 @default.
- W2013404207 hasConceptScore W2013404207C2781285689 @default.
- W2013404207 hasConceptScore W2013404207C41008148 @default.
- W2013404207 hasConceptScore W2013404207C41999313 @default.
- W2013404207 hasConceptScore W2013404207C512968161 @default.
- W2013404207 hasConceptScore W2013404207C62520636 @default.
- W2013404207 hasIssue "1" @default.
- W2013404207 hasLocation W20134042071 @default.
- W2013404207 hasOpenAccess W2013404207 @default.
- W2013404207 hasPrimaryLocation W20134042071 @default.
- W2013404207 hasRelatedWork W1968099861 @default.
- W2013404207 hasRelatedWork W1997086491 @default.
- W2013404207 hasRelatedWork W2036350654 @default.
- W2013404207 hasRelatedWork W2063797327 @default.
- W2013404207 hasRelatedWork W2327865153 @default.
- W2013404207 hasRelatedWork W2366145424 @default.
- W2013404207 hasRelatedWork W2385345438 @default.
- W2013404207 hasRelatedWork W3130187921 @default.
- W2013404207 hasRelatedWork W39569715 @default.
- W2013404207 hasRelatedWork W4251168381 @default.
- W2013404207 hasVolume "125" @default.
- W2013404207 isParatext "false" @default.
- W2013404207 isRetracted "false" @default.
- W2013404207 magId "2013404207" @default.
- W2013404207 workType "article" @default.