轴向拉伸单壁碳纳米管的电子分布和电子输运特性(英文)  

Electronic distributions and electron transmission of axial stretched single-wall carbon nanotube

作　　者：王冕 王继成[1] 王利光[1] WANG Mian;WANG Jicheng;WANG Liguang(School of Science,Jiangnan University,Wuxi 214122,China)

机构地区：[1]江南大学理学院,无锡214122

出　　处：《黑龙江大学自然科学学报》2018年第5期617-622,共6页Journal of Natural Science of Heilongjiang University

基　　金：Supported by the Natural Science Foundation of China(60875084,11447206,11504137)

摘　　要：在单壁碳纳米管从长度L=19. 74 nm被拉伸到L=22. 70 nm的情况下,利用基于非平衡Green函数的密度泛函理论研究了最低未占据分子轨道(LUMO)、最高被占据分子轨道(LOMO)、电子轨道分布、电子输运和电子传输峰值分布情况。结果显示,随着单壁碳纳米管拉伸长度的增加,能隙变宽,在能量±4. 0 e V的范围,内单壁碳纳米管的电子输运概率与轴向形变密切相关,电子轨道分布明显改变,表明拉伸长度极大地影响纳米管的电子结构,导致输运峰值数量下降。但随拉伸加大,一些峰值出现大于1的现象,表明单壁碳纳米管的轴向拉伸形变会降低其电子传输特性。Lowest unoccupied molecular orbital( LUMO),highest occupied molecular orbital( HOMO),electronic orbital density,electron transmission and distribution of electron transmission peaks are researched by density functional theory based on the non-equilibrium Green’s function,when a single-wall carbon nanotube( SWCNT) is stretched along its axial from the length of L = 19. 74 nm to L = 22. 70 nm.The results illustrate that the energy gap becomes wider with the tensile length increasing,the electronic transmission probability through the SWCNT depends on its axial deformation closely in energy ranges± 4. 0 eV,electron orbital distribution changes obviously,which means that the tensile length strongly affects the electronic structures of SWCNT,the number of the transmission peaks reduces but some peaks are higher than unit yet as SWCNT is extruded gradually. The whole results show that electronic transport performance through SWCNT becomes lower when the tensile length of the SWCNT increases along the axial.

关 键 词：单壁碳纳米管拉伸 能级 轨道分布 电子输运 

分 类 号：O488[理学—固体物理]