Abstract The terahertz (THz) spectrum absorptions of nematic liquid crystal (LC) material, i.e. N-(p-methoxybenzylidene)-p-butylaniline (MBBA), and its relevant compounds are simulated in this paper by using the density functional theory (DFT) method. A strong absorptive frequency is located at 3.65 THz for the MBBA, which is in agreement with experimental data found in the literature. The result suggests that the DFT method is effective for dealing with the anisotropic nematic LC compounds.
Received: 09 May 2008
Revised: 26 September 2008
Accepted manuscript online:
(Molecular and microscopic models and theories of liquid crystal structure)
Cite this article:
Ma Heng(马恒), Shi De-Heng(施德恒), He Jun(赫君), and Peng Yu-Feng(彭玉峰) Simulation study on terahertz vibrational absorption in liquid crystal compounds 2009 Chin. Phys. B 18 1085
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