Characterizing the Structural and Electronic Properties of Metallocene-Functionalized, Single-Walled Carbon Nanotubes: A DFT Study

Characterizing the Structural and Electronic Properties of Cyclopentene -Metal- Singlewalled Carbon Nanotube Complexes: a DFT Study

The complexes of metallocene(Cp₂M) between single walled carbon nanotubes (SWCNT) on the surface or inside, graphene are studied thoroughly, and shown potential applications as sensors. CpM and SWCNT/ graphene complexes drawed our attentions due to the similarity with the tunable electronic structures of the complexes of SWCNT/ graphene and organic molecules/ metal atoms. Meanwhile, our previous research showed significantly stabilization of transition metals on B-doped nanocarbon, indicates that CpM may aslo be stabilized. Therefore, we perform a theoretical study on the structural and electronic properties of CpM (M= Fe, Co, Cr, V, Ni) and pristine or B-doped SWCNTs. A significant increasing of binding energies comparing with our previous work on metal atoms was observed (increased about 2eV). Also, density of states (DOS), and band strucutres of CpM (M= Fe, Co, Cr, V, Ni) ligands on the outer surface of 4 different SWCNTs:  prinstine (6, 6), pristine (8, 0), B-doped (6, 6), B-doped (8, 0) SWCNTs were calculated using Density Functional Theory (DFT) to explore the potential application of CpM SWCNT complexes for sensors as well as the possibilities of immobilization of CpM based catalyst by B-doped SWCNTs.