Investigating the Theoretical Studies on Energetic and Vibrational Spectroscopic of Nano Tube B16FeH8N12 and C28FeH8 Structures

We have considered A and B structure with using Density Function Theoretical and Quantum Mechanics methods that given results shown that structure. A has lower energetic level than structure. B That causes stability. Also considering IR frequencies of the structure shown that atoms changes of Nano tube will have influence on observed frequency. Comparing dipole moment had shown Structure.1 has higher dipole moment than structure.2 that causes by effect of Electron withdrawing of single-electron pair of Boron and Nitrogen

کلیدواژه ها:

Ab initio ، DFT ، Nano Tube ، Vibrational spectroscopic