扶手椅型单壁碳纳米管π电子能带及其曲线计算  

Calculation of π electron energy band and its curve of armchair SWNTs

作　　者：马贺[1] 郭连权[1] 王帅[1] 韩东[1] 宋开颜[1] 武鹤楠[1] 

机构地区：[1]沈阳工业大学理学院,沈阳110178

出　　处：《沈阳工业大学学报》2009年第4期409-413,共5页Journal of Shenyang University of Technology

基　　金：沈阳工业大学博士基金项目(521101302)

摘　　要：为了研究单壁碳纳米管(SWNTs)的电学特性及其应用,对扶手椅型单壁碳纳米管π电子能带进行了计算.从紧束缚模型出发,利用量子理论和固体理论导出了单壁碳纳米管中π电子的能带表达式.在此基础上,利用波恩-卡门周期性边界条件和布洛赫定理建立了在管的圆周方向上波矢的量子化公式,得出了扶手椅型单壁碳纳米管中π电子能带表达式及其在布里渊区的能带曲线,并对其结果进行了深入分析和讨论,为单壁碳纳米管π电子结构的研究提供了必要且有价值的理论依据.In order to study the electrical characteristics and application of the single-walled carbon nanotubes （SWNTs）, the π electron energy band of the armchair SWNTs was calculated. The π electron energy band equation of the SWNTs was derived based on tight binding model and using quantum theory and solid theory. Furthermore, the quantized wave vector equation along the circumferential direction of the armchair SWNTs was established using Born-Karman periodic boundary condition and Bloch theory. The equation of -π electron energy band and its energy band curve in Brillouin zone were obtained. The obtained results were analyzed and discussed. The results can provide the necessary and valuable reference for the research concerning the -π electron structure of SWNTs.

关 键 词：紧束缚模型 扶手椅型单壁碳纳米管 布里渊区 量子化 能带曲线 Π电子 波矢 

分 类 号：O73[理学—晶体学] O799