摘要
根据单壁碳纳米管(SWCNTs)的几何结构计算了π电子局域波函数.在不等性杂化方案下构建扩展的Wannier基函数,在此基下得出π轨道倾角δ能增大SWCNTs的最近邻原子跳跃能和能隙值.
The local wave function of electrons was constructed according to the structure of carbon nanotubes. For the unequal Sp^3 hybridization, the extended Wannier basis functions were established. Based on this repre-sentation, the conclusion of w-orbital inclination angle increasing SWCNTs＇ the nearest hopping energy and energy gap is given.
出处
《浙江师范大学学报（自然科学版）》
CAS
2009年第1期55-58,共4页
Journal of Zhejiang Normal University:Natural Sciences
关键词
单壁碳纳米管
倾角
局域电子波函数
跳跃能
能隙
single-wall carbon nanotube
inclination angle
local wave function
hopping energy
energy gap
