THEORETICAL STUDY OF ELECTRONIC AND SPECTRAL PROPERTIES OF BORON NITRIDE AND ALUMINUM BORON NITRIDE NANOTUBES

In this study, by using computational methods B3LYP 6-31g* and EPR-III, structure ofB18N18 and Al6B12N18 optimized with application Gaussian software. The electronic, structural andspectral properties of B18N18 and Al6B12N18 have been examined. The results show that byreplacing the lighter atoms with heavy atoms (Al) electron energy and dipole moment increases. Usingoutput optimization, calculations Frequencies (FREQ) and Natural Bond Orbital (NBO) done for bothstructure. Frequencies calculations used to derive thermodynamic results and spectra of NBOcalculations to determine the electron density of different levels, energy levels and related parameterssuch as ionization energy and electron energy, the share of hybrid and hybrid orbitals are performed.

کلیدواژه ها:

NBO ، FREQ ، B3LYP ، EPR