The results of first-principles calculations of Al and Sc NMR shielding for a set of ScTT′Al Heusler phase compounds are reported and compared to recently published experimental NMR shifts. The orbital component of the shielding (chemical shift) is computed using density functional perturbation formalism. The spin part (Knight shift) is evaluated using a direct self-consistent approach, where a...

in this research, we studied the structure, properties and nmr parameters of interaction f2 gas with pristine and 3c-doped (8, 0) zigzag models of boron phosphide nanotubes (bpnts). in order to reach these aims, we considered four different configurations for adsorption of f2gas on the outer and inner surfaces of bpnts. the structures of all models were optimized by using density functional the...

In the discussion that follows, we assume that gamma rays are the radiation of interest. The principles discussed also apply to monoenergetic x rays; in many cases of concern in x-ray shielding, however, the photons are produced in the bremsstrahlung process that yields a wide and continuous distribution of photon energies. Specialized shielding approaches have been developed to carry out shiel...