硅掺杂碳纳米管的第一原理研究

采用密度泛函理论研究了纯（5，5）碳纳米管和硅掺杂（5，5）碳纳米管的几何结构和电子结构，计算了硅掺杂后碳纳米管局部结构的变化、硅掺杂碳纳米管的形成能和表面的电荷分布，以及硅原子掺杂前后碳纳米管的差分电荷密度。研究结果表明硅原子掺杂对碳纳米管的结构影响很大，硅原子与碳原子形成化学键，引起碳纳米管上电荷重新分布，引起电荷转移。

The First Principle Study on Silicon-doped Carbon Nano-tube

Based on the density functional theory,this paper studies the geometrical structure and electronic structure of pure(5,5) carbon nano-tube and silicon-doped(5,5) carbon nano-tube,calculates the local structure change after silicon doping,formation energy and surface charge distribution of silicon-doped carbon nano-tube,as well as charge differential density of carbon nano-tube before and after silicon doping.The results indicate that the doping of silicon atom has great effect on the structure of carbon nano-tube,silicon atom and carbon atom form chemical bond,which induces the redistribution of charge on carbon nano-tube and even charge transfer.