Side-wall opening of single-walled carbon nanotubes (SWCNTs) by chemical modification: A critical theoretical study

被引：102

作者：

Chen, ZF

Nagase, S

Hirsch, A

Haddon, RC

Thiel, W

Schleyer, PV

机构：

[1] Univ Erlangen Nurnberg, Inst Organ Chem, D-91054 Erlangen, Germany

[2] Inst Mol Sci, Dept Theoret Studies, Okazaki, Aichi 4448585, Japan

[3] Univ Calif Riverside, Dept Environm Chem & Engn, Riverside, CA 92521 USA

[4] Univ Calif Riverside, Dept Chem, Riverside, CA 92521 USA

[5] Univ Calif Riverside, Ctr Nanoscale Sci & Engn, Riverside, CA 92521 USA

[6] Max Planck Inst Kohlenforsch, D-45470 Mulheim, Germany

[7] Univ Georgia, Dept Chem, Athens, GA 30602 USA

[8] Univ Georgia, Ctr Computat Quantum Chem, Athens, GA 30602 USA

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2004年 / 43卷 / 12期

关键词：

computer chemistry; density functional calculations; nanotubes; structure elucidation;

D O I：

10.1002/anie.200353087

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

In contrast to earlier theoretical studies experimental expectation, full high-level (B3LYP/6-31G*) computations on various nanotube models reveal that SWCNTs with O, NH, CH2, and SiH2 addends favor opened structures rather than three-membered rings. Furthermore, the diagonal C-C bonds in (8,0) zigzag nanotubes, rather than C-C bonds parallel to the axis, are the favorable sites for chemical modification.

引用

页码：1552 / 1554

页数：3

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