Selective Functionalization of Halogens on Zigzag Graphene Nanoribbons: A Route to the Separation of Zigzag Graphene Nanoribbons

摘要

Using the ab initio pseudopotential density functional method, we investigatethe functionalization of halogen molecules into graphene-based nanostructureswith zigzag and armchair edges. We find that halogen molecules adsorb throughchemisorption on the zigzag edge carbon atoms with a binding energy of ~1-5 eVand their adsorption on a perfect zigzag edge is preferred, in sharp contrastto physisorption on the armchair edge and elsewhere where they adsorb with abinding energy of ~0.07 eV. We suggest that our findings would be utilized foran approach to the separation of zigzag graphene nanoribbons with regular edgeswith the change of the solubility of the functionalized nanoribbons.