First-Principles Calculation on Electronic Properties of B and N co-doping Carbon Nanotubes

• 作 者: TongZhao;MengHuo;RundongWan;
• 机 构: Institute of Materials Science and Engineering,Kunming University of Science and Technology,China,65
• 出 处: 2014中国溶胶-凝胶学术研讨会暨国际论坛
• 发表日期: 2014年期

　　Carbon nanotubes attract more and more attention for their high strength, high elasticity, high toughness, excellent heat conduction and conductive ability, optical and magnetic properties.One of the new methods of preparing carbon nanotube is sol-gel.With SiO2, Al2O3 and TiO2 catalyst, the carbon nanotube can grow better.However, the experiment consumes much resource, after all.So we study (2, 3) carbon nanotube theoretically, then expect our research can support the preparation of carbon nanotube.We investigated the geometry and electronic structure of B and N co-doped in carbon nanotubes (SWCNTs) of (2, 3) to predict the properties of carbon nanotubes.The hybrid Heyd-Scuseria-Ernzerhof density functional theory (DFT) has been used to obtain the geometry first.