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

Yu.I. Prylutskyy,
 
M.V. Makarets,
  
O.V. Ogloblya,
 
T. Wade
 

I. M. Frantsevich Institute for Problems of Materials Science of the NAS of Ukraine, Krzhizhanovsky str., 3, Kyiv, 03142, Ukraine
Mathematical Models and Computing Experiment in Material Science - Kiev: Frantsevich Institute for Problems of Materials Science NASU, 2007, #09
http://www.materials.kiev.ua/article/32

Abstract

Computer modeling of linear optical polarizability of single-walled zigzag (10,0) carbon nanotube (SWCNT) 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) SWCNT is carried out. The open end of armchair (3,3) SWCNT bonded with 6 amino-acids phenylalanine 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 (SSH) 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 shifts 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.