Dynamical and structural properties of 4-cyano-4-n-pentylbiphenyl (5CB) molecules adsorbed on carbon nanotubes of different chiralities: Computer simulation

作者：Dawid A^*; Gwizdala W

来源：Journal of Non-Crystalline Solids, 2009, 355(24-27): 1302-1306.

DOI：10.1016/j.jnoncrysol.2009.05.034

• Modeling and simulation
• Molecular dynamics

An ensemble of mesogenic molecules adsorbed on the surface of single walled carbon nanotubes (SWCNTs) of different chiralities has been simulated using the MD technique. We have investigated the influence of the geometry of a carbon nanotube on the mesogene layer arrangement. Several structural and dynamical characteristics of mesogenes in such specific environment have been calculated: the radial distribution function, the orientational distribution functions, the angular and linear velocity autocorrelation functions. We have found a substantial chirality dependence of the structure and dynamics of a mesogene layer developed over the carbon nanotube surface.

• 出版日期2009-8-1