Ab initio study of covalently functionalized carbon nanotubes

In this Letter, the electronic and structural properties of the -COOH, -NH2, and -CONH2 groups, used as sidewall functionalizations by interacting with an (8, 0) single-wall carbon nanotubes, were investigated by using ab initio calculations. These covalently functionalized nanotubes are promising systems for attaching bio-molecules aiming bio-related applications.