Simulating of Boron Atoms Interacting with a (10,0) Carbon Nano Tube: A DFT Study

Abstract

Using Density functional theory, I report the effects of adsorption and substitution of boron atoms on structural and electrical properties of a (10,0) carbon nanotubes (CNTs). By considering formation energy, I found that the substitution process is an exothermic process. On the opposite the adsorption process has positive formation energy. When CNT was contaminated by boron atoms, boron atoms behave as acceptors. Boron will turn the semiconducting (10,0) CNT into a metallic nanostructure. Boron induced high polarization on the tube. When boron atoms substitute with carbon atoms, the polarization is stronger in comparison when they adsorb with CNT.