含单空位的(10,10)碳纳米管的振动性质和拉曼谱  

Vibrational Properties and Raman Spectra of (10,10) Carbon Nanotubes with Monovacancy

作　　者：常旭[1] 刘献凯[1] 吴攀[1] 

机构地区：[1]商丘师范学院物理与电气信息学院,河南商丘476000

出　　处：《郑州大学学报（理学版）》2012年第2期62-66,共5页Journal of Zhengzhou University:Natural Science Edition

基　　金：国家自然科学基金资助项目;编号11074160;商丘师范学院青年科研基金资助项目;编号2011QN13;2009QN13;商丘师范学院大学生创新性实验计划资助项目;编号2010-DXS-22

摘　　要：运用Brenner经验势计算了碳原子间力常数和具体的振动模式,在此基础上利用经验键极化模型计算了含有单空位的(10,10)碳管的非共振拉曼谱.计算结果表明,单空位造成的局域模式所对应的拉曼峰位于完整碳管的G带之外,因此,在实验上可以用这一特性来探测碳管中的单空位.同时,当单空位浓度较小时,碳管的管径几乎不发生变化,仅仅是在拉曼谱中R带上劈裂出一些新的峰,这一现象主要源自于空位带来的对称性破缺.Using the empirical Brenner potential, the force constant matrix and vibrational modes of （ 10, 10） single-walled carbon nanotubes （SWCNTs） with monovacancy were calculated, based upon which their nonresonant Raman spectra were calculated by the empirical bond polarizability model. It was found that the monovacancy-induced Raman peaks lied out of the SWCNT＇ s G-band, which could be used to experimentally detect the monovacancy in SWCNT. In the calculations, it was found that the diameter of a SWCNT with monovacancy was almost the same as that of a perfect SWCNT. However, some new peaks in the R-band of the defective SWCNTs were found, which could be considered as a new kind of defective modes.

关 键 词：碳纳米管 单空位 振动性质 特征模式 非共振拉曼谱 

分 类 号：O469[理学—凝聚态物理]