Energy Calculations and Dielectric Effect on (8, 0) boron nitride nanotube (BNNT)

Based on the semi-empirical methods to obtain the vibration model of molecule, the zigzag single-walled Boron nitride nanotube (BNNTs) with (8, 0) structure were investigated.Geometry optimizations and vibrational frequencies of BNNTs were carried out at AM1, CNDO, MNDO, M1NDO3 and MC using hyperchem 6 suites of program. The combination and their normalization coefficients of (8, 0) nanotube in C6V point group was calculated and the effect of dielectric constants on the mechanism of these vibrations in nanotubes was studied. This study show that in the high dielectric, the frequency of vibration has alternative behavior, but by the decreasing of the dielectric, this behavior change to stable situation of geometry.