| Due to the unique structure and excellent physical,chemical and electrical properties,carbon nanotubes(CNTs)are considered to prepare high performance composites materials.Al and Cu based CNT composite which have excellent properties of corrosion resistance,low density,easy processing have a very broad application prospect.However,research shows that the low wettability of CNTs with Al and Cu affects the conductivity of the contact interface.Doping can improve the conductivity of CNTs and metal interface.In this paper,the first principles theory based on the density functional theory was applied to investigate the adsorption of Al atoms on Fe-doped CNTs,adsorption of Cu atoms on B(N)-doped CNTs,and adsorption of Al atoms on defective CNTs.Compared with B(N)doping,the study of Fe-doped CNT is very little.The work function of Fe is close to that of CNTs,and the conductivity between Fe and CNTs is better,so the effect of Fe doped on CNTs conductivity is especially studied.Besides,in this paper,adsorption properties of Al atoms on defective CNTs is studied.Computational results of adsorption energy,energy band structure,and charge distribution reveal that doping Fe atoms leads to a chemical adsorption between Al and CNTs instead of a physical one.Fe doping could enhance the conductivity of CNTs and Al contact interface.N doping makes the covalent bond stronger between Cu and CNTs.While B doping enhances the ionic bond between Cu and CNTs and improves the conductivity of CNTs and Cu interface.When an Al atom is adsorbed at the vacancy of a 51 DB defect,the adsorption energy has been increased to near three times,but the charge transfer has not been improved.When an Al atom is adsorbed at the center of the seven-membered C ring containing a topological defect,the adsorption energy has been increased by 60% and charge transfer has been increased by 45%.Therefore,topological defects could improve the conductivity of CNTs and Al contact interface. |
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