127I NMR calculations in binary metal iodides by PBE-GGA, YS-PBE0 and mBJ exchange correlation potentials.
作者： M. Bashi , H.A. Rahnamaye Aliabad , A.A. Mowlavi , Iftikhar Ahmad
DOI: 10.1016/J.SSNMR.2016.12.009
关键词:
摘要: 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 mBJ exchange correlation potentials. The results show that the nature of bonds between Iodine atoms are ionic. main contribution NMR is related to induced current inside atomic sphere remainder unit cell volume contributes only a few ppm. Obtained shifts compared with shielding data metal-p band varies across series about 221ppm. Density states indicate largest comes from I-core electrons (1s 4d). graphs there negative linear slope -1.18, -1.16 -1.01 mBJ, respectively. computed good agreement experimental values.
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