Adsorption of Fe(CO)(4) on the sidewall of boron nitride nanotubes: A periodic DFT study

作者：Chen Yong; Li Jun Qian

来源：Chinese Journal of Structural Chemistry, 2008, 27(8): 1009-1012.

• Fe(CO)(4)
• boron nitride nanotubes
• adsorption
• DFT
• electronic properties

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.

• 出版日期2008
• 单位福州大学