The Effect of Aluminum, Gallium, Indium- Doping on the Zigzag (5, 0) Boron-Nitride Nanotubes: DFT, NMR, Vibrational, Thermodynamic Parameters and Electrostatic Potential Map with Electrophilicity Studies
Subject Areas : Journal of Physical & Theoretical Chemistry
1 - Young Researchers and Elite Club, Shahre-Rey Branch, Islamic Azad University, Tehran, Iran
Keywords: BNNTs, ACS, ICS, Electrostatic potential, NMR,
Abstract :
Influence of Aluminum, Gallium, Indium- Doping on the Boron-Nitride Nanotubes (BNNTs) investigated with density functional theory (DFT) and Hartreefock (HF) methods. For this purpose, the chemical shift of difference atomic nucleus was studied using the gauge included atomic orbital (GIAO) approch. In the following, structural parameter values, electrostatic potential, thermodynamic parameters, chemical hardness, chemical potentials, the Maximum amount of electronic charge transfer, electrophilicity and electronegativity for the tittle structure was studied in different states. Our results show that doping of Aluminum, Gallium, Indium atoms to the nanotube surface leading to changesin theIsotropic Chmical Shift, Anisotropic Chemical Shift, also chemical and the rmodynamic parameters will follow the regular process changes.