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

A theoretical analysis of the process of filling C, BN, and BC2N nanotubes with selenium is presented within the context of local density functional t heory. It is shown that the process is energetically favorable for the thre e types of nanotubes, being more so for BN and BC2N nanotubes than for carb on nanotubes. It is thus predicted that selenium chains would be readily in corporated from a selenium melt into BN and BC2N nanotubes in a fashion sim ilar to the filling of carbon nanotubes, which has been experimentally demo nstrated. (C) 2000 John Wiley & Sons, Inc.