Density Functional Study of 27Al and 14N Quadrupole Coupling Constants in the Carbon Doped (4,4) Single-Walled Armchair Aluminum Nitride Nanotube

• Autorzy: Farahani M. , Seif A. , Boshra A.
• Języki publikacji: EN

Abstrakty

EN

Density functional theory (DFT) calculations are carried out to study the influence of carbon doping (C-dop ing) on the aluminum-27 and nitrogen-14 quadrupole coupling constants (CQ) in a representative model of aluminum nitride nanotubes (AlNNTs). The model includes two perfect and C-doped forms of the (4,4) single-walled armchair AlNNT. To this aim, each of two forms of AlNNT is firstly optimized and then the electric field gradient (EFG) tensors are calculated and converted to CQ. Comparison of the calculated CQ values in two perfect and C-doped forms of AlNNT reveals that the influence of C-doping is significant at the sites of the nearest Al and N nuclei while those nuclei far from the C atoms do not show changes.

Słowa kluczowe

EN

aluminum nitride; carbon doping; density functional theory; electric filed gradient; nuclear quadrupole resonance

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2009
• Tom: Vol. 83, nr 1
• Strony: 145--151
• Opis fizyczny: Bibliogr. 24 poz., rys.

Twórcy

autor

Farahani M.

autor

Seif A.

autor

Boshra A.

• Department of Physics, Malayer Branch, Islamic Azad University, Malayer, Iran Tel: [phone],

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