摘要
利用量子化学软件DMOL3,采用第一原理密度泛函方法研究了2种180°旋转位移角的碳纳米锥的几何结构以及电学性质。形成能计算结果表明:不同碳纳米尖锥结构中,顶端五元环以碳碳键相联结的结构更稳定。通过带隙、功函数、离化能及局域态密度等结果分析,确定其电学性质依赖于顶端五元环的排布方式。另外,不同结构的电子场发射性能也明显依赖于顶部缺陷。
The first-principle density function theory was used to investigate the geometries and electronic properties of different carbon nanocones with 180o disclination on the quantum chemical software DMOL3 platform.The energy and stability of two configurations were discussed according to the morphologies of carbon nanocones.The results show that the band gap,work function,ionization potential and local density of states are sensitive to the position of pentagonal rings in the cone apex.On other hand,it is found that the field emission properties are dependent on the defect of the apex.
基金
高等学校博士学科点专项科研基金资助项目(200801830025)
国家自然科学基金资助项目(50832001,51002014)
关键词
纳米材料
碳纳米尖锥
密度泛函理论
几何结构
电学性质
nanostructured materials
carbon nanocone
density function theory
geometry
electronic properties
