摘要
基于密度泛函理论第一性原理,运用超软赝势平面波方法局域密度近似对锯齿形单壁碳纳米管(6,0)的结构进行几何优化,然后对能带、态密度、介电常数、折射率、反射谱及吸收谱进行了理论模拟计算.
The geometric structure of the zigzag single-wall carbon nanotube （6,0） was optimized based on the density functional theory, using the ultra soft pseudo potential plane wave and local density approximation method. Then the energy band structure, the density of states, the complex dielectric function, the refractive index, the reflectivity spectrum, and the absorption spectrum were calculated theoretically.
出处
《宜宾学院学报》
2013年第6期55-57,共3页
Journal of Yibin University
基金
宜宾学院自然科学基金资助项目(2012S12)
关键词
碳纳米管
电子结构
光学性质
密度泛函理论
carbon nanotube
electronic structure
optical properties
density functional theory.
