Computer modeling of optical polarizability of conned single-walled zigzag carbon nanotube covalently bonded with amino-acids phenylalanine


I. M. Frantsevich Institute for Problems of Materials Science of the NAS of Ukraine, Omeliana Pritsaka str.,3, Kyiv, 03142, Ukraine
Mathematical Models and Computing Experiment in Material Science - Kiev: Frantsevich Institute for Problems of Materials Science NASU, 2009, #11


Computer modeling of linear optical polarizability of single-walled zigzag (10,0) carbon nanotube with different length capped at one end by half of C80 fullerene and conned at another end such that it is able to be connected with (3,3) nanotube is carried out. Instead of armchair (3,3) we modeled molecular structure with 6 amino-acids phenylalanine covalently bonded for preventing hanging bonds. So, we have nanotube closed by hydrophobic cluster from the radicals at one end and by fullerene at another one. Conventional Su-Schrieffer-Heeger model was generalized for molecules consists not only carbon atoms. The computations of optical polarizability spectrum of constructed molecule were carried out. It is shown that localized states demonstrate the nonlinear aspects of excited states in this system. The length decrease and uncapping fullerene shift the peaks of the optical polarizability spectrum to the relatively high-energy region and suppress the heights of the peaks. The influence of length is the same for nanotube without biological molecules, nanotube capped at both ends and for nanotube with capped/conned configuration of ends. We hope such system can be used for purification of liquids from low molecular hydrophobic pollutants. Knowing of optical properties of such system is important for checking purification take place.