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...
| Hlavní autoři: | , , , |
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| Médium: | Journal article |
| Jazyk: | English |
| Vydáno: |
2010
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