Bonding differences between single iron atoms versus iron chains with carbon nanotubes: First-principles calculations

作者：Sun Yi^*; Yang Xiaobao; Ni Jun

来源：Physical Review B, 2007, 76(3): 035407.

DOI：10.1103/PhysRevB.76.035407

We have studied the adsorption of both single Fe atoms and Fe chains in carbon nanotubes by the first-principles methods. We find that a single Fe atom bonds stably with carbon nanotubes, while Fe chains do not bond stably with carbon nanotubes except for the small size nanotubes. The configurations for the d electrons in the single Fe atoms and in the Fe chains are very different. We propose a physical mechanism and show that the transfer energy of spin-up electrons in a half-filled d orbital to the spin-down electrons in another half-filled d orbital determines the bonding ability of single Fe atoms and Fe chains with carbon nanotubes. The results explain the experiment that Fe nanowires are easy to move inside the nanotubes.

• 出版日期2007-7
• 单位清华大学