Reza Soleymani

[ 1 ] - 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

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,...