Frequency dependence of chiral carbon nanotubes electronic hyperpolarizability determined with sum over states method

Abstract

This study reports the results of direct implantation of symmetry into calculations of carbon nanotubes (CNTs) second order nonlinear optical properties. In particular, it is described a code based on sum over states (SOS) method and suitable to evaluate quantitatively the frequency dependence of CTNs first hyperpolarizability. The main advantage of performing SOS calculations with symmetrized eigenfunctions relies on the direct identification of the essential channels giving a contribution to first hyperpolarizability. As an explicative example the results of calculation for the (4,1) chiral topology are reported and the transitions responsible for resonant enhancement are identified.