Adsorption of Fe(CO)4 on the Sidewall of Boron Nitride Nanotubes: A Periodic DFT Study

摘要

The adsorption of Fe(CO)4 on various types of boron nitride nanotubes (BNNTs) are investigated by employing density functional theory. Our results indicate that Fe(CO)4 prefers to adsorb on the top of nitrogen atom via Fe atom, and the electronic property analysis indicates that the adsorption of Fe(CO)4 can reduce the band-gap of BNNTs.