Ab initio study of 2,3,7,8-tetrachlorinated dibenzo-p-dioxin adsorption on single wall carbon nanotubes

被引：40

作者：

Fagan, Solange B.

Santos, E. J. G.

Souza Filho, A. G.

Mendes Filho, J.

Fazzio, A.

机构：

[1] Ctr Univ Franciscano, Area Ciencias Nat & Tecnol, BR-97010032 Santa Maria, RS, Brazil

[2] Univ Fed Ceara, Dept Fis, BR-60455760 Fortaleza, Ceara, Brazil

[3] Univ Sao Paulo, Inst Fis, BR-05315970 Sao Paulo, Brazil

[4] DIPC, San Sebastian 20018, Spain

[5] CSIC, UPVIEHU, Ctr Mixto, Ctr Fis Mat, San Sebastian 20018, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2007年 / 437卷 / 1-3期

基金：

巴西圣保罗研究基金会;

关键词：

D O I：

10.1016/j.cplett.2007.01.071

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 [物理化学]; 081704 [应用化学];

摘要：

The interaction of 2,3,7,8-tetrachlorinated dibenzo-p-dioxin (dioxin) with carbon nanotubes is analyzed by ab initio methods. The structural and electronic properties of the dioxin interacting with the pristine, defective and B-, N-, and Si-doped SWNTs are considered by studying different geometries. We have found that the dioxin interacts with a pure carbon nanotube although it depends on the geometry of the molecule approximation, increasing if the tube is defective. (c) 2007 Elsevier B.V. All rights reserved.

引用

页码：79 / 82

页数：4

共 20 条

[1]

Extreme oxygen sensitivity of electronic properties of carbon nanotubes [J].