title: NMR and NQR study of Si-doped (6,0) zigzag single-walled aluminum nitride nanotube as n or P-semiconductors.
abstract: 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 (CS(I)) and anisotropic (CS(A)) chemical shielding parameters for the sites of various (27)Al and (14)N atoms, NQR parameters for the sites of various of (27)Al and (14)N 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.
authors.affiliation: Department of Chemistry, Azadshahr Branch, Islamic Azad University, Azadshahr, Golestan, Iran. Baei52@yahoo.com
authors.forename: Mohammad T
authors.initials: MT
authors.lastname: Baei
authors.forename: Ali Ahmadi
authors.initials: AA
authors.lastname: Peyghan
authors.forename: Khadijeh
authors.initials: K
authors.lastname: Tavakoli
authors.forename: Ali Kazemi
authors.initials: AK
authors.lastname: Babaheydari
authors.forename: Masoumeh
authors.initials: M
authors.lastname: Moghimi
mesh_terms: D000535:Aluminum / Q000737:chemistry; D017607:Aluminum Compounds / Q000737:chemistry*; D004583:Electrons; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008968:Molecular Conformation; D043942:Nanotubes / Q000737:chemistry*; D009584:Nitrogen / Q000737:chemistry; D011789:Quantum Theory; D012666:Semiconductors; D012825:Silicon / Q000737:chemistry*; D055672:Static Electricity
chemical_list: D017607:Aluminum Compounds; C052045:aluminum nitride; D000535:Aluminum; D009584:Nitrogen; D012825:Silicon