Structural assignments of NMR chemical shifts in GexSe1-x glasses via first-principles calculations for GeSe2, Ge4Se9, and GeSe crystals

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...

Полное описание

Библиографические подробности
Главные авторы:	Kibalchenko, M, Yates, JR, Massobrio, C, Pasquarello, A
Формат:	Journal article
Язык:	English
Опубликовано:	2010

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