Structural assignments of NMR chemical shifts in GexSe1-x glasses via first-principles calculations for GeSe2, Ge4Se9, and GeSe crystals
Structural assignments are determined for 77Se and 73Ge chemical shifts through density-functional NMR calculations for GeSe2, Ge4 Se9, and GeSe crystals. In particular, a very good agreement between calculated and measured 77Se isotropic chemical shifts and anisotropies is found for the GeSe2 cryst...
| Main Authors: | , , , |
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| Format: | Journal article |
| Language: | English |
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2010
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| _version_ | 1826302944507592704 |
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| author | Kibalchenko, M Yates, JR Massobrio, C Pasquarello, A |
| author_facet | Kibalchenko, M Yates, JR Massobrio, C Pasquarello, A |
| author_sort | Kibalchenko, M |
| collection | OXFORD |
| description | Structural assignments are determined for 77Se and 73Ge chemical shifts through density-functional NMR calculations for GeSe2, Ge4 Se9, and GeSe crystals. In particular, a very good agreement between calculated and measured 77Se isotropic chemical shifts and anisotropies is found for the GeSe2 crystal, for which experimental data are available. These assignments provide a consistent interpretation of experimental 77Se spectra of Gex Se1-x glasses, indicating that the contribution from Ge-Se-Se linkages overlaps with that from Ge-Se-Ge linkages in corner-sharing tetrahedral arrangements, thereby dismissing the occurrence of a bimodal phase. © 2010 The American Physical Society. |
| first_indexed | 2024-03-07T05:55:08Z |
| format | Journal article |
| id | oxford-uuid:ea41fda6-bab0-453d-b10e-7ba8db6049e2 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T05:55:08Z |
| publishDate | 2010 |
| record_format | dspace |
| spelling | oxford-uuid:ea41fda6-bab0-453d-b10e-7ba8db6049e22022-03-27T11:00:35ZStructural assignments of NMR chemical shifts in GexSe1-x glasses via first-principles calculations for GeSe2, Ge4Se9, and GeSe crystalsJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:ea41fda6-bab0-453d-b10e-7ba8db6049e2EnglishSymplectic Elements at Oxford2010Kibalchenko, MYates, JRMassobrio, CPasquarello, AStructural assignments are determined for 77Se and 73Ge chemical shifts through density-functional NMR calculations for GeSe2, Ge4 Se9, and GeSe crystals. In particular, a very good agreement between calculated and measured 77Se isotropic chemical shifts and anisotropies is found for the GeSe2 crystal, for which experimental data are available. These assignments provide a consistent interpretation of experimental 77Se spectra of Gex Se1-x glasses, indicating that the contribution from Ge-Se-Se linkages overlaps with that from Ge-Se-Ge linkages in corner-sharing tetrahedral arrangements, thereby dismissing the occurrence of a bimodal phase. © 2010 The American Physical Society. |
| spellingShingle | Kibalchenko, M Yates, JR Massobrio, C Pasquarello, A Structural assignments of NMR chemical shifts in GexSe1-x glasses via first-principles calculations for GeSe2, Ge4Se9, and GeSe crystals |
| title | Structural assignments of NMR chemical shifts in GexSe1-x glasses via first-principles calculations for GeSe2, Ge4Se9, and GeSe crystals |
| title_full | Structural assignments of NMR chemical shifts in GexSe1-x glasses via first-principles calculations for GeSe2, Ge4Se9, and GeSe crystals |
| title_fullStr | Structural assignments of NMR chemical shifts in GexSe1-x glasses via first-principles calculations for GeSe2, Ge4Se9, and GeSe crystals |
| title_full_unstemmed | Structural assignments of NMR chemical shifts in GexSe1-x glasses via first-principles calculations for GeSe2, Ge4Se9, and GeSe crystals |
| title_short | Structural assignments of NMR chemical shifts in GexSe1-x glasses via first-principles calculations for GeSe2, Ge4Se9, and GeSe crystals |
| title_sort | structural assignments of nmr chemical shifts in gexse1 x glasses via first principles calculations for gese2 ge4se9 and gese crystals |
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