Site specific metallic to semiconductor transition in selenium adsorbed armchair single wall carbon nanotubes

摘要

Pristine armchair single wall carbon nanotubes (SWCNTs) are metallic; however, they undergo a transition to semiconductor under certain external perturbations. The effect of the bi-site perturbation created by selenium adsorption on electronic properties of armchair SWCNTs for a range of diameters are studied using first principles calculations. We find that the established rules of periodicity for the relative position of the adsorbates are not sufficient to predict a metal to semiconductor transition. By investigating the structural deformation induced in the nanotubes by the adsorbates, we show that the effects of all possible bi-site perturbations are not equivalent. We also show that this factor becomes significant to predict metallic to semiconductor transition on bi-site perturbed Se adsorbed armchair SWCNTs.