Comparative Density Functional Theory Approaches for Investigating the Electro-Optical Properties of ۵CB Liquid Crystal Molecules

In the present paper, we have reported the most suitable DFT methods to investigate the electro-optical properties of the liquid crystal molecules. Hybrid as well as meta GGA functional like ωB۹۷XD, M۰۶ and PBE۰ are often used to optimize and calculate the various physical, thermal and optical parameters of the molecule. These functional are often used due to their good accuracy with experimental results. The ۶-۳۱۱G** basis set with ۲۲ DFT methods was used to optimize and analyse the physical as well as optical properties of the liquid crystal molecule. The theoretical results obtained by density functional theory methods found in good agreement with experimental results of the molecule.

کلیدواژه ها:

Nematic liquid crystal ، ۵CB ، Physical Parameter ، Optical properties ، DFT method