Basis Sets and Nuclear Magnetic Resonance Shielding Effects for Mixing of MWBN and CNTs

Abstract

Density functional theory calculations (DFT), as well as hybrid methods (B3LYP) and HF method for MWCNTs have been carried out to study structural stability. The geometry of the MWCNTs have been optimized at DFT and HF methods within CCPTZ-CCPVZ, EPR-II, EPR-II, 6-31G* and 6-31++G** basis sets. According to GIAO method, NMR parameters have been evaluated. The Gaussian quantum chemical package is used for all calculations. The gauge including atomic orbital (GIAO) approach was applied for chemical shielding calculations of (5, 5)@(10, 10), (3, 3)@(7, 7), (4, 4)@(8, 8) DWCNTs.