A DFT study of the nuclear magnetic response of the zigzag AlN-BN and BN-AlN nanotube junctions

作者：Farahani Morteza; Ahmadi Temer S; Seif Ahmad^*

来源：Journal of Molecular Structure (Theochem), 2009, 913(1-3): 126-130.

DOI：10.1016/j.theochem.2009.07.027

• Aluminum nitride-boron nitride
• Boron nitride-aluminum nitride
• Density functional theory
• Heterojunction
• Nuclear magnetic resonance

The chemical shielding (CS) tensors of N-15, Al-27 and B-11 nuclei are calculated for the first time. The calculations were done on zigzag single-walled models of aluminum nitride-boron nitride (AlN-BN) and boron nitride-aluminum nitride (BN-AlN) nanotube (NT) junctions using B3LYP method and Gaussian 03 program. The computed CS tensors are converted to isotropic (ICS) and anisotropic chemical shielding (ACS). Our calculations show that there are significant changes in the NMR values for the N atoms as compared to such values for the Al and B atoms within AlN-BN and BN-AlN nanotubes.

• 出版日期2009-11-15