摘要
由于卷曲效应,单壁碳纳米管中π轨道的取向不再和石墨一样与三个σ键垂直,也不沿管的径向,而是与径向发生一定小角度的倾斜.π轨道的取向与单壁碳纳米管的管径和曲率有密切的关系.本文从几何结构出发,计算了(n,0),(n,n)和(n,m)三种单壁碳纳米管π轨道的倾角.结果表明三种倾角是不完全相同的.
Because of curvature effects, π orbital orientations in single-wall carbon nanotubes are no longer normal to three a bonds compared to the graphite and have a small slanting angle deviation in the radial direction of the tubes. Studies show that orbital orientations are related to the curvature and diameter of single-wall carbon nanotubes. Based on the geometrical structure of the tubes, the inclined angles of π orbitals for zigzag, armchair, and chiral tubes are given and are obviously different in their expressions.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2006年第4期704-708,共5页
Journal of Atomic and Molecular Physics
关键词
单壁碳纳米管
π轨道取向
倾角
Single-wall carbon nanotubes, π orbital orientation, inclined angle
