Effects of Bending on Raman-active Vibration Modes of Carbon Nanotubes

Abstract

We investigate vibration modes and their Raman activity of single-walled carbon nanotubes that are bent within their intrinsic elastic limits. By implementing novel boundary conditions for density-functional based tight-binding, and using non-resonant bond polarization theory, we discover that Raman activity can be induced by bending. Depending on the degree of bending, high-energy Raman peaks change their positions and intensities significantly. These effects can be explained by migration of nodes and antinodes along tube circumference. We discuss the challenge of associating the predicted spectral changes with experimental observations.