The Atomic Charge and Magnetic Shielding Relationship in (5,0) zigzag Carbon Nanotube with and without Potassium doping

In this study, the relationship between isotropic shielding and atomic charge (with Mulliken, NBO, QTAIM) in (5,0) zigzag single walled carbon nanotube (SWCNT) with potassium doping and without potassium dopingusing Density Functional Theory (DFT) based on Periodic Boundary Condition (PBC) approach are investigated. When in in (5,0) zigzagSWCNT, the relationship between the 13C isotropic shielding and the atomic charge by Mulliken, Natural Bond Orbital (NBO) and Quantum Theory of Atoms In Molecules (QTAIM) at thePBEPBE/6-31G(d) level of calculations being studied, It is clear that there are linear relationship between 13C chemical shielding and atomic charge in carbon nanotube without potassium doping and there are notlinear relationship between 13C chemical shielding and atomic charge in carbon nanotube with potassium doping.

Keywords:

Magnetic shielding , Atomic charge , Mulliken , QTAIM , NBO , PBC