Endohedral selenium chains in carbon, boron nitride, and BC2N nanotubes

Abstract

A theoretical analysis of the process of filling C, BN, and BC2N nanotubes with selenium is presented within the context of local density functional theory. It is shown that the process is energetically favorable for the three types of nanotubes, being more so for BN and BC2N nanotubes than for carbon nanotubes. It is thus predicted that selenium chains would be readily incorporated from a selenium melt into BN and BC2N nanotubes in a fashion similar to the filling of carbon nanotubes, which has been experimentally demonstrated.