First-principles study of the adsorption of atomic and molecular hydrogen on BC$_{ 2}$N nanotubes
J. Rossato, R. J. Baierle, T. M. Schmidt, and A. Fazzio

The adsorption of atomic and molecular hydrogen on armchair and zigzag boron carbonitride nanotubes are investigated within the {\it ab initio} density functional theory. The adsorption of atomic H on the BC$_2$N nanotubes presents properties which are promising for nanoelectronic applications. Depending on the adsorption site for the H, the Fermi energy moves towards the bottom of the conduction band or towards the top of the valence band, leading the system to exhibit donor or acceptor characteristics, respectively. The H$_2$ molecules are physisorbed on the BC$_2$N surface for both chiralities. The binding energies for the H$_2$ molecules are slightly dependent on the adsorption site and they are near to the range to work as a hydrogen storage medium.

© 2008 The American Physical Society.