A.Seif and H.Aghaie and K.Majlesi
Influences of Si and C Doping on the Al27 and N14 Quardrupole Coupling Constants in AlN Nanotubes A DFT Study
54 - 58
2007
1
5
International Journal of Chemical and Molecular Engineering
https://publications.waset.org/pdf/1728
https://publications.waset.org/vol/5
World Academy of Science, Engineering and Technology
A computational study at the level density functional theory (DFT) was carried out to investigate the influences of Si and Cdoping on the 14N and 27Al quadrupole coupling constant in the (10, 0) zigzag single walled AluminumNitride nanotube (AlNNT). To this aim, a 1.16nm, length of AlNNT consisting of 40 Al atoms and 40 N atoms were selected where the end atoms are capped by hydrogen atom. To follow the purpose, three Si atoms and three C atoms were doped instead of three Al atoms and three N atoms as a central ring in the surface of the Si and Cdoped AlNNT. At first both of systems optimized at the level of BLYP method and 631G (d) basis set and after that, the NQR parameters were calculated at the level BLYP method and 6311G basis set in two optimized forms. The calculate CQ values for both optimized AlNNT systems, raw and Si and Cdoped, reveal different electronic environments in the mentioned systems. It was also demonstrated that the end nuclei have the largest CQ values in both considered AlNNT systems. All the calculations were carried out using Gaussian 98 package of program.
Open Science Index 5, 2007