Design Of Tailored Preparation Of Swnts And Novel SWNTs

Based on the electron beam cutting experiment and the "tear and stack technique",this paper designs a tailored preparation method for single-walled carbon nanotubes(SWNTs)--the cutting and interconnection method,which can realize the controllable preparation of SWNTs experimentally,and then obtain a single electron.SWNTs that provide features and meet specific needs provide new ideas.In addition,a new type of single-walled tubular carbon nanoclusters and corresponding SWNTs periodically embedded in four or eight-membered rings were studied by density functional theory(DFT).The paper mainly includes the following contents:The first chapter introduces the properties,research status,common preparation methods of SWNTs,and explains the significance and value of this paper.The second chapter introduces the relevant theory and calculation software,focusing on the first principle and density functional theory(DFT),and briefly introduces the Gaussian03 calculation software and base set used in this paper.In the third chapter,the molecular simulation of electron beam cutting of six-membered ring BGNRs is followed by SWNTs of corresponding sizes.Stability and electronic properties studies show that the process from BGNRs to SWNTs is a self-organized exothermic process.In the fourth chapter,the first principle and density functional theory(DFT)in the Gaussian03 calculation basis set are selected to obtain five kinds of chiral vectors,different diameters of periodic embedded four-and eight-membered rings single-walled carbon tubular clusters are obtained,and the periodic boundary conditions(PBC)are used to obtain novel SWNTs of the corresponding size.The stability and electronic properties show that the stability of the novel SWNTs is independent of the chiral vector and is only related to the diameter of the tube.The larger the diameter,the more stable it is.The electronic properties are independent of the chiral vector and the diameter of the tube.The fifth chapter is a summary and outlook on this work.