Abstract
We report the structural, electronical, and heavy nuclear 205 Tl Nuclear Magnetic Resonance (NMR) shielding properties of thallium halides TlX (X = F, Cl, Br, and I) by the first principles calculation. The Perdew-Burke-Ernzerhof Generalized Gradient Approximation, Yukawa Screened-PBE0 hybrid functional, and modified Becke-Johnson (mBJ) functionals including the relativistic and spin-orbit coupling effects are applied for calculation of the exchange-correlation potentials. Calculated PDOS spectra display that the valence band is composed of the X-s, Tl-5d, X-p, and Tl-6s states, and these states play an important role in 205 Tl NMR shielding. Our findings indicate that the nuclear magnetic shielding parameters depend on the electronic properties. Obtained results by mBJ show that there is a close agreement between the experimental and the calculated NMR parameters.
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