苯环共价功能化碳纳米管电性理论研究

Theoretical study of electronic properties of phenyl covalent functional carbon nanotubes

通过4种键连方式将苯环共价连接到超晶胞为1×1×3的锯齿型单壁碳纳米管CNT（8,0）上.在密度泛函理论基础上,通过Siesta软件计算苯环共价功能化碳纳米管的几何结构、能带结构、态密度和波函数,分析键连方式对碳纳米管电性的影响.结果表明苯环通过4种键连方式共价功能化的碳纳米管都是在Γ点具有直接带隙的半导体.其中直接键连和酰胺键连得到的苯环功能化碳纳米管在费米能级附近产生杂质带,比纯CNT带隙减小约0.4e V.而通过2个亚甲基键连和吡咯烷键连2种方式功能化的碳纳米管,其带隙仅比纯CNT带隙减小0.1～0.15e V.

The geometries, band structures, density of states, and wave functions of functional carbon nanotubes obtained by phenyl connecting covalently to supercell 1×1×3 zigzag CNT（8,0） by four different bonded ways were studied theoretically on the basis of density functional theory using siesta software, in order to analysis the effect of different bonded ways on the electronic properties of carbon nanotubes.