The NMR parameters of the SiC-doped BN nanotubes: A DFT study

摘要

NMR parameters consisting of isotropic and anisotropic chemical shielding parameters have been calculated based on density functional theory (DFT) to investigate the properties of the electronic structures of the silicon-carbon (SiC) doped boron nitride nanotubes (BNNTs). The structures have been allowed to relax by performing all atomic optimization. Afterwards, the chemical shielding (CS) parameters have been calculated for the B-11, C-13, N-15, and Si-29 atoms in the pristine and the SiC-doped models of the (4,4) armchair and (6,0) zigzag BNNTs. The results indicated that the doping of the B and N atoms by the C and Si atoms, respectively, has more significant influence on the calculated NMR parameters than the doping of the B and N atoms by the Si and C atoms, respectively. In comparison to the pristine model, the band gaps detect more changes in the former model of the doping process. (C) 2010 Elsevier B.V. All rights reserved.