Pages: 1 – 8
Mehdi Salih Shihab
A theoretical study on stable geometries of a nematic liquid crystal (LC) molecule (4-methoxybenzylidene-4′-n-butylaniline (MBBA)) assembled on the carbon nanosolid (CNS) surface models (graphite sheet and carbon nanotube (CNT): zigzag, armchair) has been carried out by using semi-empirical molecular quantum calculations within the parameterized model number 3method as implemented in the Hyperchem package. The interaction of p,p-stacking between the MBBA molecules present on the CNS wall led to the formation of local short-range orientational order due to the LC-CNS binding energy. The binding energy of the LC molecule on the CNS surface was the typical van der Waals interaction. The results of this study showed that the assembly of LC-zigzag CNT system was a preferable model compared with the other available models.