Theoretical Studies of Solvent Effect on Normal Mode Analysis and Thermodynamic Properties of Zigzag (5, 0) Carbon Nanotube

Abstract

Normal mode analysis is an important tool for studying the structure and dynamics of nanosized systems. The vibrational frequencies obtained can be used to relate observed spectra to the details of the molecular structure, dynamics and other thermodynamic properties. It is important to understand the energetic, stability-dependent physical properties of zigzag (5, 0) carbon nanotube. In this study we have employed semi-empirical, DFT, molecular mechanic methods. Our results show that the process of introducing (5, 0) carbon nanotube to different dielectrics is energetically comparable in maximum energy; with increasing the dielectric, the energy declines and the stability increases. AM1and PM3 have the same results in the semi-empirical method and have good agreement relative to each other.

Keywords:

• Zigzag (5, 0) carbon nanotube
• semi-empirical
• AM1
• PM3
• heats of formation
• molecular mechanics