NMR and NQR study of Si-doped (6,0) zigzag single-walled aluminum nitride nanotube as n or P -semiconductors

作者：Baei Mohammad T^*; Peyghan Ali Ahmadi; Tavakoli Khadijeh; Babaheydari Ali Kazemi; Moghimi Masoumeh

来源：Journal of Molecular Modeling, 2012, 18(9): 4427-4436.

DOI：10.1007/s00894-012-1443-y

• Aluminum nitride nanotubes
• Quantum molecular descriptors
• DFT
• NMR
• NQR

Density functional theory (DFT) calculations were performed to investigate the electronic structure properties of pristine and Si-doped aluminum nitride nanotubes as n or P-semiconductors at the B3LYP/6-31G* level of theory in order to evaluate the influence of Si-doped in the (6,0) zigzag AlNNTs. We extended the DFT calculation to predict the electronic structure properties of Si-doped aluminum nitride nanotubes, which are very important for production of solid-state devices and other applications. To this aim, pristine and Si-doped AlNNT structures in two models (Si-N and Si-Al) were optimized, and then the electronic properties, the isotropic (CSI) and anisotropic (CSA) chemical shielding parameters for the sites of various Al-27 and N-14 atoms, NQR parameters for the sites of various of Al-27 and N-14 atoms, and quantum molecular descriptors were calculated in the optimized structures. The optimized structures, the electronic properties, NMR and NQR parameters, and quantum molecular descriptors for the Si-N and Si-Al models show that the Si-N model is a more reactive material than the pristine or Si-Al model.

• 出版日期2012-9