Computational NMR studies of silicon nanotubes

Density functional theory (DFT) calculations have been performed to investigating the properties of (5,5) armchair and (8,0) zigzag models of silicon nanotube (SiNT). To this aim, the structures were optimized and chemical shielding (CS) parameters were calculated for the 29Si atoms of the optimized structures. The results indicated that the Si atoms relax outwardly or inwardly during the optimization process which the changes could well be detected by the CS parameters. In agreement to the small value of gap energy and the large value of dipole moment, the values of CS parameters also indicated that the zigzag SiNT could be proposed as a reactive material.