| 有限长Y型碳纳米管结构和性质的第一性原理研究 |
| |
| 引用本文： | 薛冰纯,蔡文生,邵学广.有限长Y型碳纳米管结构和性质的第一性原理研究[J].高等学校化学学报,2008,29(12):2407-2412. |
| |
| 作者姓名： | 薛冰纯 蔡文生 邵学广 |
| |
| 作者单位： | 南开大学化学学院,天津,300071 |
| |
| 基金项目： | 国家自然科学基金
|
| |
| 摘 要： | 采用密度泛函理论的GGA/PW91方法对有限长Y型碳纳米管的结构和性质进行了研究. 研究结果表明, 由于缺陷环的影响, Y型碳纳米管与直型管的性质明显不同, 而且, Y型碳纳米管的结构和性质与分支管长度存在一定的关系. 当分支管长度大于1 nm 时, Y型碳纳米管的结构、能隙和电学性质均出现周期性振荡变化的趋势.
|
| 关 键 词： | 有限长Y型碳纳米管 几何结构 电子结构和性质 |
| 收稿时间： | 2008-10-25 |
First-principle Theoretical Study of Structures and Properties of Finite-length Y-shaped Carbon Nanotubes |
| |
| XUE Bing-Chun,CAI Weu-Sheug,SHAO Xue-Guang.First-principle Theoretical Study of Structures and Properties of Finite-length Y-shaped Carbon Nanotubes[J].Chemical Research In Chinese Universities,2008,29(12):2407-2412. |
| |
| Authors: | XUE Bing-Chun CAI Weu-Sheug SHAO Xue-Guang |
| |
| Institution: | Department of Chemistry, Nankai University, Tianjin 300071, China |
| |
| Abstract: | The geometry and electronic structure of finite-length(4,4)Y-shaped carbon nanotubes(CNTs)were investigated using density functional theory with GGA-PW91 method.The results indicate that the difference between the Y-shaped CNT and the pristine one is remarkable due to the influence of the defects in the junctions of the former.Furthermore,the structures and properties of Y-shaped CNTs are found to be rela-ted to the length of the CNT branch.By comparing the properties of the Y-shaped CNTs with different lengths,the length-dependent oscillation behavior including structure,energy gap and electronic property were observed when the length is longer than 1 nm. |
| |
| Keywords: | Finite-length Y-shaped carbon nanotube Geometry Electronic structure and property |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
| 点击此处可从《高等学校化学学报》浏览原始摘要信息 |
| 点击此处可从《高等学校化学学报》下载免费的PDF全文 |
|
