Generalized chemical reactivity of curved surfaces: Carbon nanotubes

被引：171

作者：

Park, S

Srivastava, D

Cho, K ^{[1
]}

机构：

[1] Stanford Univ, Dept Mech Engn, Stanford, CA 94305 USA

[2] Stanford Univ, Dept Chem, Stanford, CA 94305 USA

[3] NASA, Ames Res Ctr, CSC, NAS, Moffett Field, CA 94035 USA

来源：

NANO LETTERS | 2003年 / 3卷 / 09期

关键词：

D O I：

10.1021/nl0342747

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We have developed a model to predict the chemical reactivity of carbon nanotubes (CNTs) quantitatively from their initial structures. The parameters, universal for each reaction, of the model can be obtained from a graphene sheet analysis. The chemical reactivity of hydrogenation, hydroxylation, and fluorination were predicted within 0.1-0.3 eV errors, compared with first principle simulation results. The model also predicted the enhanced chemical reactivity of mechanically bent CNTs. The predictions can be applied to the controlled functionalization of CNTs.

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收藏

页码：1273 / 1277

页数：5

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