Solid State Nuclear Magnetic Resonance, Volume (82-83), No (1), Year (2017-4) , Pages (10-15)

Title : ( 127I NMR calculations in binary metal iodides by PBE-GGA, YS-PBE0 and mBJ exchange correlation potentials )

Authors: Maryam Bashi , H A Rahnamaye Aliabad , Ali Asghar Mowlavi , IftikharAhmad ,

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Abstract

We have calculated Nuclear Magnetic Resonance (NMR) spectroscopy for 127I (quadrupolar nuclei I=5/2) in binary metal iodides XI (X=Li, Na, K, Rb and Cs) by using PBE- GGA, YS- PBE0 and mBJ exchange correlation potentials. The results show that the nature of bonds between Iodine and metal atoms are ionic. The main contribution in NMR spectroscopy is related to the induced current inside the atomic sphere and the remainder of the unit cell volume contributes only a few ppm. Obtained NMR shifts are compared with the NMR shielding data and the NMR shielding for metal-p band varies across the series about 221 ppm. Density of states results indicate that the largest contribution in the shielding comes from the I-core electrons (1 s and 4d). The NMR shielding graphs show that there are negative linear correlation with slope −1.18, −1.16 and −1.01 by PBE- GGA, YS- PBE0 and mBJ, respectively. The computed results by mBJ are in good agreement with the experimental values.

Keywords

Nuclear magnetic resonanceBinary metal iodides
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@article{paperid:1087547,
author = {Maryam Bashi and H A Rahnamaye Aliabad and Mowlavi, Ali Asghar and IftikharAhmad},
title = {127I NMR calculations in binary metal iodides by PBE-GGA, YS-PBE0 and mBJ exchange correlation potentials},
journal = {Solid State Nuclear Magnetic Resonance},
year = {2017},
volume = {82-83},
number = {1},
month = {April},
issn = {0926-2040},
pages = {10--15},
numpages = {5},
keywords = {Nuclear magnetic resonanceBinary metal iodides},
}

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%0 Journal Article
%T 127I NMR calculations in binary metal iodides by PBE-GGA, YS-PBE0 and mBJ exchange correlation potentials
%A Maryam Bashi
%A H A Rahnamaye Aliabad
%A Mowlavi, Ali Asghar
%A IftikharAhmad
%J Solid State Nuclear Magnetic Resonance
%@ 0926-2040
%D 2017

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