高等学校化学学报

高等学校化学学报

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单壁碳纳米管内包合有机小分子(乙炔、乙烯和乙烷)结构的理论研究

金莲姬, 张珉, 苏忠民, 史丽丽, 赵亮   

  1. 东北师范大学化学学院功能材料化学研究所, 长春 130024
  • 收稿日期:2006-04-29 修回日期:1900-01-01 出版日期:2007-04-10 发布日期:2007-04-10
  • 通讯作者: 苏忠民

Theoretical Study on Hydrocarbon Molecule(Acetylene, Ethylene, Ethane) Doped Armchair Single-Walled Carbon Nanotube

JIN Lian-Ji, ZHANG Min, SU Zhong-Min*, SHI Li-Li, ZHAO Liang   

  1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China
  • Received:2006-04-29 Revised:1900-01-01 Online:2007-04-10 Published:2007-04-10
  • Contact: SU Zhong-Min

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被引次数

4

摘要： 采用量子化学密度泛函B3LYP方法计算并对比研究了内包合三种有机小分子(乙炔、乙烯和乙烷)的(5,5)型扶手椅式碳纳米管复合物的结构以及电子性质. 研究结果表明, 中心掺杂物放在碳纳米管的管轴上的异构体比掺杂物垂直于管轴的异构体稳定; 内嵌有机小分子碳纳米管复合物的形成过程为吸热过程; 有机小分子的插入会使其HOMO-LUMO能隙变大; 并引起碳纳米管直径的轻微加大, 以减少碳管张力, 其形变程度增大的顺序依次为C2H2<C2H4<C2H6; 外围碳纳米管的存在会使内嵌小分子的C—C和C—H键长受到轻微压缩, 对键长的压缩程度按内嵌物依次增大的顺序也为C2H2<C2H4<C2H6; 极微量电荷会从碳管转移到内嵌的有机小分子, 且其电荷转移量按内嵌分子依次增大的顺序为C2H2<C2H4<C2H6.

关键词: 单壁碳纳米管, 乙炔(乙烯, 乙烷), 电荷转移, 结合能, 密度泛函理论

Abstract: Recently, many scientists have been making appointments to encapsulate atom(s) or molecule(s) inside fullerenes. We calculated the structure and electronic properties of the endohedrally acetylene, ethylene and ethane doped(5,5) armchair single-walled carbon nanotube(SWNT) theoretically using B3LYP level of Density Functional Theory(DFT) on 6-31G(d) basis sets. The calculation results suggest that the formations of C2H2@(5,5)SWNT, C2H4@(5,5)SWNT and C2H6@(5,5)SWNT are endothermic; the frontier molecular orbital analysis shows that doping of hydrocarbon molecule made the increment of the HOMO-LUMO gap; the insertion of the hydrocarbon molecule in the center of the nanotube enlarge the diameter of the nanotube and the nanotube outside made the C—C and C—H bond lengths of hydrocarbon molecule compressed slightly and the bigger the dopant is, the tighter the compression is; a small quantity of electron transfer happens from(5,5) SWNT to the hydrocarbon molecule and the amount of the electron transfer in the three compounds is in the following sequence of C2H2@(5,5) SWNT<C2H4@(5,5) SWNT<C2H6@(5,5) SWNT.

Key words: Armchair single-walled carbon nanotube, Acetylene(ethylene, ethane), Charge transfer, Binding energy, Deusity Functional Theory

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