Effect of hydrogen desorption on the mechanical properties and electron structure of diamond-like carbon nanothreads

Abstract

The effect of hydrogen desorption on the mechanical stiffness, intrinsic vibrational spectrum, and electron density of states in structurally diamond-like carbon nanothreads is studied in the context of the tight binding model. It is shown that the stiffness only slightly varies in the initial stage of desorption and starts noticeably decreasing after the desorption of ~20% of hydrogen atoms. As hydrogen is desorbed, energy levels that finally form an impurity band appear in the band gap.