Density functional theory calculations of ozone adsorption on sidewall single-wall carbon nanotubes with Stone-Wales defects

被引：43

作者：

Akdim, Brahim ^{[1
]}

Kar, Tapas

Duan, Xiaofeng

Pachter, Ruth

机构：

[1] Air Force Res Lab, Wright Patterson AFB, OH 45433 USA

[2] Utah State Univ, Dept Chem & Biochem, Logan, UT 84322 USA

来源：

CHEMICAL PHYSICS LETTERS | 2007年 / 445卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2007.08.001

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 employed density functional theory to investigate the adsorption mechanisms of O-3 on the sidewalls of C(5,5), C(8,8), and C(10,0) single-wall carbon nanotubes (SWCNTs), also having Stone-Wales (SW) defects with different orientations. An understanding of the adsorption of O-3 on SWCNT sidewalls with SW defects was obtained by examining local structural changes, described by the pyramid alization angle, while in investigating the electronic structure of ozonized SWCNT, the results were found to be consistent with experimental observations in some cases. (C) 2007 Published by Elsevier B.V.

引用

页码：281 / 287

页数：7

共 23 条

[1] Demonstration of diameter-selective reactivity in the sidewall ozonation of SWNTs by resonance Raman spectroscopy [J].

Banerjee, S ;

Wong, SS .

NANO LETTERS, 2004, 4 (08) :1445-1450

[2] The reactivity of defects at the sidewalls of single-walled carbon nanotubes: The Stone-Wales defect [J].

Bettinger, HF .

JOURNAL OF PHYSICAL CHEMISTRY B, 2005, 109 (15) :6922-6924

[3] Ozonation of single-walled carbon nanotubes and their assemblies on rigid self-assembled monolayers [J].

Cai, LT ;

Bahr, JL ;

Yao, YX ;

Tour, JM .

CHEMISTRY OF MATERIALS, 2002, 14 (10) :4235-4241

[4] AN ALL-ELECTRON NUMERICAL-METHOD FOR SOLVING THE LOCAL DENSITY FUNCTIONAL FOR POLYATOMIC-MOLECULES [J].

DELLEY, B .

JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (01) :508-517

[5] Stone-Wales defects with two different orientations in (5,5) single-walled carbon nanotubes: A theoretical study [J].

Dinadayalane, T. C. ;

Leszczynski, Jerzy .

CHEMICAL PHYSICS LETTERS, 2007, 434 (1-3) :86-91

[6] Pathways for oxygen adsorption on single-wall carbon nanotubes -: art. no. 115435 [J].

Froudakis, GE ;

Schnell, M ;

Mühlhäuser, M ;

Peyerimhoff, SD ;

Andriotis, AN ;

Menon, M ;

Sheetz, RM .

PHYSICAL REVIEW B, 2003, 68 (11)

[7] PI-ELECTRONS IN 3 DIMENSIONS [J].

HADDON, RC .

ACCOUNTS OF CHEMICAL RESEARCH, 1988, 21 (06) :243-249

[8] Reactivity of different kinds of carbon during oxidative purification of catalytically prepared carbon nanotubes [J].

Hernadi, K ;

Siska, A ;

Thiên-Nga, L ;

Forró, L ;

Kiricsi, I .

SOLID STATE IONICS, 2001, 141 :203-209

[9] Optimization of Xe adsorption kinetics in single walled carbon nanotubes [J].

Kuznetsova, A ;

Yates, JT ;

Simonyan, VV ;

Johnson, JK ;

Huffman, CB ;

Smalley, RE .

JOURNAL OF CHEMICAL PHYSICS, 2001, 115 (14) :6691-6698

[10] Are Stone-Wales defect sites always more reactive than perfect sites in the sidewalls of single-wall carbon nanotubes? [J].

Lu, X ;

Chen, ZF ;

Schleyer, PV .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2005, 127 (01) :20-21

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