Study of Encapsulation of Alkylamines Inside Single-Walled Carbon Nanotubes

被引：0

作者：

Ganji, M. D. ^{[1
]}

Rezvani, M. ^{[2
]}

机构：

[1] Islamic Azad Univ, Dept Chem, Ghaemshahr Branch, Ghaemshahr, Iran

[2] Islamic Azad Univ, Dept Chem, Tehran Cent Branch, Tehran, Iran

来源：

ASIAN JOURNAL OF CHEMISTRY | 2010年 / 22卷 / 08期

关键词：

Organic compounds; Nanostructures; ab initio Calculations; Surface properties; TIGHT-BINDING METHOD; COMPLEX MATERIALS; AB-INITIO; ADSORPTION; SIMULATIONS; MOLECULES; HYDROGEN; SOLVENTS;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The density functional theory has been used to investigate the interaction between the tertiary butylamine molecule and single-walled carbon nanotubes. It has been found that tertiary butylamine molecules prefer to be adsorbed on the top of C atom of the tube side-wall. Compared to the case for carbon nanotubes with large diameters, the adsorption energy is found to be reduced in the low-curvature case. The encapsulation of the tertiary butylamine molecule inside the carbon nanotubes has also been investigated and the results show that tertiary butylamine molecules were incorporated inside the nanotubes can form more stable complex in comparison to the adsorbed molecule on the outer surface of the nanotubes. The present study provides an improved understanding in alkylamines interactions with inner/outer surface of carbon nanotubes of varying diameters.

引用

页码：6099 / 6106

页数：8

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