Interaction of cation-encapsulated single-walled carbon nanotubes with small polar molecules

被引：24

作者：

Contreras-Torres, F. F. ^{[2
]}

Jalbout, Abraham F. ^{[1
]}

Jimenez-Fabian, I. ^{[1
]}

Amelines, O. F. ^{[2
]}

Basiuk, V. A. ^{[2
,3
]}

机构：

[1] Univ Nacl Autonoma Mexico, Inst Quim, Mexico City 04510, DF, Mexico

[2] Univ Nacl Autonoma Mexico, Inst Ciencias Nucl, Mexico City 04510, DF, Mexico

[3] Univ New S Wales, Sch Mat Sci & Engn, Sydney, NSW 2052, Australia

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2008年 / 112卷 / 07期

关键词：

D O I：

10.1021/jp710803j

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：

In this study, we have investigated the interaction of cation-encapsulated single-walled carbon nanotubes M@SWNT(M = H+, Li+, Na+) with small polar molecules (HF, H2O, CH3OH, CH3SH). The calculations reveal that in the case of H2O and CH3OH their complexes with M@SWNT are more stable than those without internal encapsulated cation species. On the contrary, in the case of HF and CH3SH the complex stability decreases, but the interaction energies remain favorable with respect to dissociation of the solvents.

引用

页码：2736 / 2742

页数：7

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