Abstract

Reza Soleymani¹ *, Farzad Torkashvand², Sahar Farsi-Madan³ and Mohammad Bayat²

By using of density functional theory (DFT) in theory level of B3LYP and 6-31G(d) basis set, zigzag (6,0) aluminum nitride nanotubes (AlNNTs) structures was investigated in perfect and Si-dope states and for this purpose, NMR parameters involving Chemical Shift Isotropic and Chemical Shift Anisotropic by using GIAO method were investigated. Obtained results were shown that by doping Silicon nucleus on AlN nanotube structure in perfect state, values of NMR parameters were varied for different nucleuses, these variation were depend on position of each nucleus in nanotube structure and chemical medium of nucleus based of neighbor nucleus. However, Si-dope on nanotube structure was caused to changing of regular process for bond angle and bond lengths that existed in perfect state.

NMR; DFT; AIN Nanotube; Si-dope

[ View HTML Full Text]