scholarly journals Determination of element–deuterium bond lengths in Zintl phase deuterides by 2H-NMR

2019 ◽  
Vol 21 (20) ◽  
pp. 10594-10602 ◽  
Author(s):  
Robin Guehne ◽  
Henry Auer ◽  
Holger Kohlmann ◽  
Jürgen Haase ◽  
Marko Bertmer
Keyword(s):  
Density Functional Theory ◽  
Nuclear Magnetic Resonance ◽  
Nmr Spectroscopy ◽  
Magnetic Resonance ◽  
Density Functional ◽  
2H Nmr ◽  
Zintl Phase ◽  
Functional Theory ◽  
Bond Lengths

The Zintl phase deuterides CaSiD4/3, SrSiD5/3, BaSiD2, SrGeD4/3, BaGeD5/3 and BaSnD4/3 were investigated by nuclear magnetic resonance (NMR) spectroscopy and density functional theory (DFT) calculations to reliably determine element–deuterium bond lengths.

scholarly journals A multi-nuclear magnetic resonance and density functional theory investigation of epitaxially grown InGaP2

2016 ◽  
Vol 18 (31) ◽  
pp. 21296-21304 ◽  
Author(s):  
P. J. Knijn ◽  
P. J. M. van Bentum ◽  
C. M. Fang ◽  
G. J. Bauhuis ◽  
G. A. de Wijs ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Density Functional ◽  
Nmr Spectra ◽  
Functional Theory ◽  
Dft Modelling ◽  
Nuclear Magnetic

NMR spectra of InGaP2, dependent on coordination and disorder. Experimental (left) and DFT modelling (right).

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