Reactivity of the convex and concave surfaces of single-walled carbon nanotubes (SWCNTs) towards addition reactions: Dependence on the carbon-atom pyramidalization

被引：148

作者：

Chen, ZF

Thiel, W

Hirsch, A

机构：

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

[2] Univ Georgia, Athens, GA 30602 USA

[3] Max Planck Inst Kohlenforsch, D-45466 Mulheim, Germany

来源：

CHEMPHYSCHEM | 2003年 / 4卷 / 01期

关键词：

density functional calculations; fullerenes; nanotubes; shape effects;

D O I：

10.1002/cphc.200390015

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Angle is more important than diameter: (n,n) Single-walled carbon nanotubes (SWCNTs; see picture) are less reactive than fullerene towards exohedral addition reactions. The reactivity of (n,n) SWCNTs towards sidewall addition reactions depends on the pyramidalization angles of the tube C atoms. Even with the same diameter, SWCNT has a much smaller pyramidalization angle because of the cyclic bending (instead of spherical as in fullerene). The difference between inside and outside reactivity of SWCNTs is only moderate for typical examples such as (10,10) SWCNTs, and the accompanying endohedral adduct formation seems possible.

引用

页码：93 / +

页数：6