The Atomic Charge and Magnetic Shielding Relationship in (4,3) Chiral Singlewalled Carbon Nanotube

In this study, the relationship between Isotropic Shielding and atomic charge (with Mulliken,NBO, QTAIM) in (4,3) chiral single walled carbon nanotube (SWCNT)based on Periodic Boundary Condition (PBC) approach are investigated. Therefor the carbon nanotubes (CNTs) semiconductor using restricted hartree-fock (HF) and density functional theory (DFT) are studies. When in chiral single wall carbon nanotubes, the relationship between the 13C Isotropic shielding and the atomic charge byMulliken, Natural Bond Orbital (NBO) and Quantum Theory of Atoms In Molecules (QTAIM) at the B3LYP/6-31G(d) level of calculations being studied, It is clear that there are a nonlinear relationship between 13C chemical shielding and atomic charge.

کلیدواژه ها:

Magneticshielding ، Atomic charge ، Mulliken ، QTAIM ، NBO ، PBC approach