物理化学学报 >> 2006, Vol. 22 >> Issue (09): 1101-1105.doi: 10.3866/PKU.WHXB20060913

研究论文 上一篇    下一篇

接枝羟基对有限长碳纳米管电子结构的影响

张华;陈小华;张振华;邱明   

  1. (长沙理工大学物理与电子科学系, 长沙 410076; 湖南大学材料科学与工程学院, 长沙 410082; 复旦大学物理系, 上海 200433)
  • 收稿日期:2006-01-11 修回日期:2006-04-17 发布日期:2006-09-04
  • 通讯作者: 张振华 E-mail:cscuzzh@163.com

Effect of Grafted Hydroxyl on the Electronic Structure of Finite-length Carbon Nanotubes

ZHANG Hua;CHEN Xiao-Hua;ZHANG Zhen-Hua;QIU Ming   

  1. (Department of Physics and Electronic Science, Changsha University of Science and Technology, Changsha 410076, P. R. China; Department of Materials Science and Engineering, Hunan University, Changsha 410082, P. R. China; Department of Physics, Fudan University, Shanghai 200433, P. R. China)
  • Received:2006-01-11 Revised:2006-04-17 Published:2006-09-04
  • Contact: ZHANG Zhen-Hua E-mail:cscuzzh@163.com

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摘要： 基于局域密度泛函理论, 采用第一原理方法, 建立了(5, 5)型和(8, 0)型有限长碳纳米管的原子模型, 并在两个端口接枝1～8个羟基官能团, 先用DMol3中BLYP方法对其结构进行优化, 再利用CASTEP软件计算其电子分布和态密度的变化, 从而讨论羟基官能团对碳纳米管电子结构和电子输运特性的影响. 计算表明, 接枝羟基的碳纳米管的电子结构明显改变, 费米能级上的电子态密度下降, 最高占据轨道上电子的非定域程度减弱, 致使电子输运性能呈下降趋势.

关键词: 碳纳米管, 密度泛函理论, 电子结构, 态密度, 羟基官能团

Abstract: Based on the density-functional theory(DFT) and the first-principle method, the electronic distribution and the density of states(DOS) of the armchair (5, 5) and zigzag (8, 0) single-walled carbon nanotubes (SCNTs) grafted by hydroxyl were calculated. First a geometry optimization of SCNTs is performed by using BLYP function in DMol3 program, then the variations of electronic distribution and DOS are calculated by adopting the CASTEP program. It has been found that the electronic structure of the SCNTs due to the graft changes significantly, namely, the electron density of states near Fermi level, the delocalized degree of the highest occupied molecular orbital (HOMO), and accordingly the transport properties of SCNTs decrease as the number of grafted hydroxyl groups increase.

Key words: Carbon nanotubes, Density-functional theory, Electronic structure, Density of states, Hydroxyl functional group