| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5395377 | Computational and Theoretical Chemistry | 2011 | 4 Pages |
Abstract
Density functional theory (DFT) calculations were performed to investigate the properties of boron-doped (B-doped) models of representative (4, 4) armchair and (6, 0) zigzag aluminum phosphide nanotubes (AlPNTs). Chemical shielding (CS) parameters were also calculated for the optimized structures. The results indicated that the bond distances and tip diameters do not detect the effects of dopant whereas band gap energies and dipole moments detect notable effects. CS parameters also indicated that the replacement of P atom by B atom in the zigzag AlPNT yields the most significant changes in properties of nanotube among all B-doped AlPNTs.
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Physical and Theoretical Chemistry
Authors
Maryam Mirzaei, Mahmoud Mirzaei,