The chemical shielding and magnetizability relationship in ‎potassium-doped (5,0) zigzag SWCNT nanotube

Najafpour, J; Nikmaram, F R; Najafloo, R

doi:10.47176/ijpr.20.3.39761

The chemical shielding and magnetizability relationship in ‎potassium-doped (5,0) zigzag SWCNT nanotube

Document Type : Research Note

Authors

J Najafpour

F R Nikmaram

R Najafloo

Department of Chemistry, Faculty of Science, Yadegar-e-Imam Khomeini (RAH) Shahre Rey Branch, Islamic ‎Azad University, Tehran, Iran,‎

https://doi.org/10.47176/ijpr.20.3.39761

Abstract

In this study, the relationship between daimagnetic shielding (σd), paramagnetic shielding (sp+s´p) and 13C isotropic shielding tensors 13C(σiso) with Mulliken, NBO and QTAIM atomic charges and also the relationship between chemical shielding and magnetizability in (5,0) zigzag single Walled Carbon Nanotube (SWCNT) as potassium doped and without potassium are investigated using Density Functional Theory (DFT) based on Periodic Boundary Condition (PBC) approach at the PBEPBE/6-31G(d) level of calculation.The doped (5,0) zigzag SWCNT with potassium is converted to n-type more stable Carbon Nanotube.There are linear relationship between the Mulliken, NBO and QTAIM atomic charges with 13C isotropic chemical shielding (σiso) and with dia-magnetic shielding (σd) in the SWCNT with and without potassium doping.The relationships are nonlinear between the total para-magnetic shielding (σp+σ´p) and all charges in the potassium doped SWCNT. In the both of structures of potassium doped and without potassium SWCNT, there are strong linear correlation between the Total-atomic magnetizability (Χ(â¦)) and 13C isotropic chemical shielding (σiso).

Keywords

0) zigzag single walled carbon nanotube

potassium doping

magnetic shielding

mulliken

nbo

qtaim charge

magnetizability

R F W. Bader and T A Keith, J. Chem. Phys. 99 (1993) 3683.

T A Keith and R F W Bader, Can. J. Chem.74 (1996) 185.

T A Keith and R F W Bader, Chemical Physics Letters194 (1992) 1.

T A Keith and R F W Bader, Chem. Phys. Lett. 210 (1993) 223.

R Chauvin, C Lepetit, B Silvi, and E Alikhani, “Applications of Topological Methods in Molecular Chemistry (Challenges and Advances in Computational Chemistry and Physics)” Springer.1st ed. Edition (2016)

R F W Bader and T A Keith, Int. J. Quantom Chem. 60,1 (1996) 373.

C Foroutan Nejad, J. Phys. Chem. A115, 45 (2011) 12555.

C Foroutan Nejad, Phys. Chem. Chem. Phys.14, 27 (2012) 9738.

M Monajjemi, J Najafpour, F Mollaamin, Fullerenes, Nanotubes and Carbon Nanostructures. 21, 3 (2012) 213.

10. M Monajjemi and J Najafpour, Fullerenes, Nanotubes, and Carbon Nanostructures, 22, (2014) 575.

11. J Najafpour, M Monajjemi, H Aghaie, and K Zare, Fullerenes, Nanotubes and Carbon Nanostructures 23, 3 (2014) 218.

12. J Najafpour, M Monajjemi, and H Aghaie, J. Comput. Theor. Nanosci. 11, 9 (2013) 2005.

13. K Y Chun, S K Choi, H J Kang, C Y Park, and Ch J Lee, Carbon (2006) 1491.

14. M Salvato, M Lucci, I Ottaviani, M Cirillo, E Tamburri, I Cianchetta, V Guglielmotti, S Orlanducci, M L Terranova, and M Pasquali. Phys. Rev. B 84 (2011) 233406.

15. S Melchor and J A Dobado, Journal of Chemical Information and Computer Sciences 44 (2004) 1639.

16. M J Frisch, G W Trucks, and H B Schlegal, “Gaussian 09”, Gaussian, Inc., Waallingford CT (2009).

17. F Biegler and D Bayles, J. Comp. Chem. 22, 5 (2001) 545.

18. R F W Bader, J. Phys. Chem. A 111, 32 (2007) 7966.

19. M Monajjemi, V S Lee, M Khaleghian, B Honarparvar, and F Mollaamin, J. Phys. Chem. C 114, 36 (2010) 15315.