锯齿型、螺旋型单壁碳纳米管的能带计算  

Energy band calculation for zigzag and spiral SWCNTs

作　　者：郭连权[1] 刘嘉慧[2] 马贺[1] 宋开颜[2] 武鹤楠[2] 李大业[2] 

机构地区：[1]沈阳工业大学理学院,沈阳110178 [2]沈阳工业大学基础教育学院,沈阳110178

出　　处：《沈阳工业大学学报》2009年第2期163-167,共5页Journal of Shenyang University of Technology

基　　金：辽宁省自然科学基金资助项目(20062040)

摘　　要：在紧束缚近似方法得到的扶手椅型单壁碳纳米管能带的基础上,通过坐标变换得到了锯齿型和螺旋型单壁碳纳米管能带的数学表达式,对结构参数为(9,0)、(10,0)、(7,4)和(9,6)型单壁碳纳米管的能带曲线进行了计算,并对能带曲线的特征进行了深入讨论和分析.研究表明,当结构参数满足|m-n|=3J(J=整数)时为金属型碳纳米管,当不满足上式时为半导体型碳纳米管.由于固体的许多基本物理性质可以由固体的能带理论阐明和解释,因此,该结论对单壁碳纳米管π电子结构以及物性研究提供了有益的理论参考.The unique physical and chemical properties of single-wall carbon nanotubes （SWCNTs） have been recognized, and most basic physical properties of solid can be explained by energy band theory. Based on the energy band of chiral SWCNT obtained by the tight-binding method, the energy band equations for zigzag and spiral SWCNTs were derived through coordinate transformation. The energy band curves of the SWCNTs with such structural parameters as （9, 0）, （10, 0）, （7, 4） and （9, 6） were calculated. And the characteristic of the energy band curves was analyzed and discussed. The results reveal that when the structural parameters satisfy the equation ｜ m -n｜ =3J, the SWCNTs are metallic, in contrast semi-conductive ones. It is obvious that the results can provide a useful theoretical reference for studying the π electron structure and physical properties of SWCNTs.

关 键 词：碳纳米管 手性矢量 Π电子 布里渊区 能带 

分 类 号：O73[理学—晶体学] O799