The adsorption of NO2 on (9,0) and (10,0) carbon nanotubes

被引：42

作者：

Ricca, A ^{[1
]}

Bauschlicher, CW ^{[1
]}

机构：

[1] NASA, Ames Res Ctr, Ctr Nanotechnol, Moffett Field, CA 94035 USA

来源：

CHEMICAL PHYSICS | 2006年 / 323卷 / 2-3期

关键词：

carbon nanotubes; sensors; DFT; NO2;

D O I：

10.1016/j.chemphys.2005.10.019

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：

On the basis of calculations, the physisorption of NO2, N2O4, and NO3 are estimated to be 5 +/- 2, 12 +/- 3, and 9 +/- 3 kcal/mol, respectively. The chemisorption energy of two NO2 molecules on (9,0) and (10,0) tubes is computed to be 16 and 8 kcal/mol, respectively, while the chemisorption of two NO3 molecules is much more exothermic. The implication of these binding energies on the sensor mechanism of carbon nanotubes is discussed. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：511 / 518

页数：8

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