高等学校化学学报

高等学校化学学报 ›› 2004, Vol. 25 ›› Issue (3): 535.

• 研究论文 • 上一篇    下一篇

扶手椅形单壁碳纳米管环氧异构体的理论研究

张翀, 李瑞芳, 王贵昌, 尚贞锋, 潘荫明, 蔡遵生, 赵学庄   

  1. 南开大学化学系, 天津 300071
  • 收稿日期:2003-04-30 出版日期:2004-03-24 发布日期:2004-03-24
  • 通讯作者: 赵学庄(1933年出生),男,教授,博士生导师,从事理论化学研究.E-mail;zhaoxzh@nankai.edu.cn E-mail:zhaoxzh@nankai.edu.cn
  • 基金资助:

    国家自然科学基金(批准号;20273034)资助

Theoretical Investigation of Cyclooxide Isomers of Armchair Single-walled Carbon Nanotubes

ZHANG Chong, LI Rui-Fang, WANG Gui-Chang, SHANG Zhen-Feng, PAN Yin-Ming, CAI Zun-Sheng, ZHAO Xue-Zhuang   

  1. Department of Chemistry, Nankai University, Tianjin 300071, China
  • Received:2003-04-30 Online:2004-03-24 Published:2004-03-24

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被引次数

3

摘要： 用半经验AM1方法对不同直径的单壁碳纳米管(3,3)/C42H12,(4,4)/C56H16,(5,5)/C70H20和(6,6)/C84H24本体及其环氧衍生物进行了理论研究.结果表明,对于直径较大的(5,5)C70H20和(6,6)/C84H24单壁碳纳米管,可以得到4种不同的环氧化异构体.而直径较小的单壁碳纳米管(3,3)/C42H12和(4,4)/C56H16,只能得到3种异构体.讨论了这些异构体的生成热(Hf)、离子势、电子亲和能、最低非占据轨道和最高占据轨道的能级差Eg等参数及其与单壁碳纳米管直径的关系,并排列了这些异构体的稳定性次序.同时,用POAV程序分析了单壁碳纳米管中sp2碳原子轨道的再次杂化和张力的大小.

关键词: 扶手椅型单壁碳纳米管, 生成热, 离子势, 电子亲和能, HOMO-LUMO能级差Eg, POAV分析, 变形能

Abstract: The geometries of Armchair single walled carbon nanotubes with different lengths and diameters, i.e . (3,3)/C42 H12 , (4,4)/C56 H16 , (5,5)/C70 H20 and (6,6)/C84 H24 were optimized by Gaussian 94 programme, and so did their cyclooxide isomers. The results showed that there were four isomers found for shorter and enlarged carbon nanotubes, which were named as Sloppy closed(S-closed), Sloppy-open(S-open), Horizontal closed(H-closed) and Horizontal open(H-open) isomers; and there were only three of them (without H-closed isomer) were found for longer and slimmer carbon nanotubes. After frequency analysis, there were no negative frequencies found for them, which indicated that these isomers were all stable ones. At the same time, we investigated the heat of formation( Hf), ionization potentials, distort energies, electron affinities energies and the energy gap of HOMO-LUMO of these carbon nanotubes and their corresponding cyclooxide isomers, and also discussed the relationship between the stability and these parameters. In addition, we explored sp2 rehybridization of carbon atoms and strain force of these nanotubes using POAV programme.

Key words: Armchair single-walled carbon nanotubes, Heat of formation, Ionization potentials, Electron affinity energies, HOMO-LUMO energy gap, POAV analysis

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