Speaker
Mrs
Leila Kalantari
(Institute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria)
Description
In this work, we present calculation of the Y NMR shielding in
intermetallic compounds. (YM, YMX, YM$_{2}$X, YM$_{2}$X$_{2}$, Y$_{2}$MB$_{6}$ and Y$_{2}$MSi$_{3}$ where M represents various transition metals and X refers to Si, Ge, Sn). The total shift $\sigma$ of this selection varies by about 2500 ppm and correlates very well with the experimentally observed shielding except for YMg and YZn. The diamagnetic contribution $\sigma_{o}$ (chemical shift) is not constant and varies up to 1700ppm. Half of our compounds have a paramagnetic (negative) $\sigma_{c}$ due to reoccupation of the valence Y-5s electrons, while for others the induced Y-4d magnetic moment induces diamagnetic core contributions.
Authors
Mrs
Leila Kalantari
(Institute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria)
Prof.
Peter Blaha
({Institute of Materials Chemistry, Vienna University of Technology)
