碳纳米管/石墨烯复合结构的第一性原理计算

为了研究碳纳米管/石墨烯复合结构的电学性质,采用密度泛函理论(DFT)下的第一性原理,对四种T型复合结构进行了几何结构优化,分析了该复合结构的结合能,能带结构,电子态密度,Mulliken电荷分布及功函数.结果表明复合结构均表现出半导体性质,其稳定性及电子结构取决于碳纳米管类型和复合结构的连接方式,而且复合材料的功函数...

First-Principles Calculation of Carbon Nanotube/Graphene Structures

For studying the electrical properties of carbon nanotube/graphene structures, geometry structure of four T-type structures was optimized through first-principles DFT-GGA methods. Energy band structures, binding energies, density of states, Mulliken charge population and work functions of four T-type structures were calculated and analyzed. It was found that the carbon nanotube/graphene structures all exhibit semiconducting properties. Their relative stabilities and electronic structures depend on the type of carbon nanotubes and joint type of carbon nanotube/graphene structures. The work functions of carbon nanotube/graphene structures are lower than that of the parent carbon nanotube and indicate a potential application in field emission.