Electronic structure and charge distribution of potassium iodide intercalated single walled carbon nanotubes

Abstract

Recently, potassium iodide was inserted into single-walled carbon nanotubes. We present here a first-principles density-functional theory calculation of the electronic and optical properties of a potassium iodide intercalated (10,10) nanotube. Band structure, density of states, and charge distribution of the intercalated nanotube are determined. Significant changes in the electronic structure of carbon nanotube are found upon the intercalation. In particular, the electron distribution on the tube becomes more diffusive, and one out of every four K4s electrons transfers to the tube wall, while the other three go to I5p orbitals