Synthesis And Theoretical Studies Of Ferrocene-filled Carbon Nanotubes Cavity Complexes

With in-depth study of carbon nanotubes,filled-carbon nanotubes hasattracted increasing attention from scientists.One-dimensional cavity structure isthe most important feature of carbon nanotubes.In the nanoscale confinementeffect of carbon nanotubes,fillers exhibit special properties with high researchvalue. Ferrocene is a representative metal organic molecule with strong electronloss. C atom of Carbon nanotubes and ferrocene are in the state of sp2hybridized.They all have conjugated π electron cloud throughout the molecule.Sothey all have aromaticity.After ferrocene filled carbon nanotubes into thelumen,they combine with each other by the strong π-π interaction.Studying theproperty of nanopeapods complex has research significance.This paper mainly study computer simulation calculating electronicstructure of ferrocene and vanadocene filled-carbon nanotubes complex.Andstudy experimental synthesis of ferrocene-filled carbon nanotubes complex.Ferrocene and vanadocene are transition metallocene compounds.V atom isdifferent from Fe atom.There are3electrons in V atom’s d orbitals,so it’s spin-upstate and spin-down state are different.So the paper mainly calculateFe(Cp)2@CNT，V(Cp)2@CNT system.Base on DFT and NEGF theory,designstructure models of Fe(Cp)2@SWNT、 Fe(Cp)2@DWNT、 V(Cp)2@SWNT、V(Cp)2@DWNT.Calculate total energy、 bandstructure、 DOS、 molecularenergy spectrum and eigenstate of each optimized structure.It is show that thereis electron hopping from core Fe(Cp)2to the sheath sheath.Core V(Cp)2serve asa localized trap-state in V(Cp)2@SWNT、V(Cp)2@DWNT structure.Base on theoretical calculations,experimental synthesis Fe(Cp)2@CNT. Acidoxide CNT by volume ratio of1:3composed concentrated nitric acid andconcentrated sulfuric acid. Anneal CNT in nitrogen atmosphere.Then obtain shorter and more openings CNTs. Vapor deposition method and capillary fillingmethod are used to fill CNTs. Capillary filling method is easy to reach but it’s fillrate is just the half of vapor deposition method.Detecting the conductivity ofcomplex by four-probe tester,found that it consistent with theoretical results.Weanalyzed the complex,including that X-ray photoelectron spectroscopy(XPS)analysis for the composition of membrane,transmission electronmicroscope(TEM) and scanning electron microscope analysis the structure andmorphology of complex.