Theoretical study of hydrogen atom adsorbed on carbon-doped BN nanotubes

We have investigated the electronic structures of C-doped (9,0) boron nitride nanotubes (BNNTs) and hydrogen-decorated C-doped (9,0) BNNTs using density functional theory (DFT). It is found that the doping effect of C-doped BNNTs can be compensated by adsorption of H atom on the C sites. The adsorption energies for hydrogen atoms on different adsorption sites on BNNTs and C-doped BNNTs are obtained by using ONIOM method. The results indicate that the most favorable configuration of the adsorption structures is a hydrogen atom adsorbed on the C site of C-doped BNNT.