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Vol.2 , No. 3, Publication Date: Apr. 22, 2015, Page: 92-97
 and isotropic and anisotropic chemical shielding (CSI and CSA) parameters in the aluminum doped (Al-doped) single-walled boron nitride nanotube (BNNT) based on the density functional theory (DFT) calculations. The adsorption behavior of the SCN and NCS adsorbed on the external surface of H-capped (6,0) zigzag (Al-doped, BNNT) as a functional group, calculated for the optimized structures, was also studied by using DFT calculations. Geometry optimizations were carried out at the B3LYP/6-31G* level. Comparison with the available data on the pristine Al-BNNT reveals the influence of (Al-BNNT) on the CQ, CSI and CSA parameters of 11-B, 14-N and 15-N atoms in the Al-BNNT structures. For most lattice sites, the magnitude of influence on the CQ, CSI and CSA parameters of the Al-NCS is larger than that of the Al-SCN adsorbed on the external surface of H-capped (6,0) zigzag (Al-doped, BNNT). Similar values of the CQ, CSI and CSA parameters of 27-Al atoms are obtained for zigzag Al-BNNT when the same element is replaced with Al, but the CQ, CSI and CSA parameters are larger for Al when it forms a B-Al-NCS bond than when it forms a B-Al-SCN bond.&picture=http://www.aascit.org/aascit/decorators/img/journal/902.jpg)
| [1] | Ashraf Sadat Ghasemi, Dept. Chemistry, Payame Noor University, P.O. Box, 19395-3697, Tehran, Iran. |
| [2] | Alireza Soltani, Dept. Chemistry, Payame Noor University, P.O. Box, 19395-3697, Tehran, Iran. |
| [3] | Mobin Molla, Department of Petroleum Engineering, Research, Sciences, Islamic Azad University, Tehran, Iran. |
We performed a computational study to calculate the quadrupole coupling constants(CQ) and isotropic and anisotropic chemical shielding (CSI and CSA) parameters in the aluminum doped (Al-doped) single-walled boron nitride nanotube (BNNT) based on the density functional theory (DFT) calculations. The adsorption behavior of the SCN and NCS adsorbed on the external surface of H-capped (6,0) zigzag (Al-doped, BNNT) as a functional group, calculated for the optimized structures, was also studied by using DFT calculations. Geometry optimizations were carried out at the B3LYP/6-31G* level. Comparison with the available data on the pristine Al-BNNT reveals the influence of (Al-BNNT) on the CQ, CSI and CSA parameters of 11-B, 14-N and 15-N atoms in the Al-BNNT structures. For most lattice sites, the magnitude of influence on the CQ, CSI and CSA parameters of the Al-NCS is larger than that of the Al-SCN adsorbed on the external surface of H-capped (6,0) zigzag (Al-doped, BNNT). Similar values of the CQ, CSI and CSA parameters of 27-Al atoms are obtained for zigzag Al-BNNT when the same element is replaced with Al, but the CQ, CSI and CSA parameters are larger for Al when it forms a B-Al-NCS bond than when it forms a B-Al-SCN bond.
Keywords
Density Functional Theory, Boron Nitride Nanotube, NMR, NQR
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