Increased reactivity of single wall carbon nanotubes at carbon ad-dimer defect sites

被引：23
|
作者：
Horner, D. A. [1 ,4 ,5 ]
Redfern, P. C. [2 ]
Sternberg, M. [3 ]
Zapol, P. [1 ,2 ,3 ]
Curtiss, L. A. [1 ,2 ,3 ]
机构：
[1] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA
[2] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA
[3] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA
[4] N Cent Coll, Dept Chem, Naperville, IL 60540 USA
[5] N Cent Coll, Dept Phys, Naperville, IL 60540 USA
来源：
CHEMICAL PHYSICS LETTERS | 2007年 / 450卷 / 1-3期
关键词：
D O I：
10.1016/j.cplett.2007.10.079
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：
A quantum chemical study of the reactivity of the 7-5-5-7 topological defect, corresponding to a carbon ad-dimer, on a (5,5) armchair nanotube is reported. The energies indicate that the defect is more reactive by 46-70 kcal/mol towards adsorbates containing pi-bonds, such as C2H4, O-2, and O-3, than are pristine nanotubes or the Stone-Wales 5-7-7-5 defect. The enhanced reactivity of this defect was also obtained for other sizes and types of carbon nanotubes. (C) 2007 Elsevier B.V. All rights reserved.
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收藏
页码：71 / 75
页数：5
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