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author:

Jia, Gui-Xiao (Jia, Gui-Xiao.) [1] | Li, Jun-Qian (Li, Jun-Qian.) [2] | Chen, Lin-Gang (Chen, Lin-Gang.) [3] | Li, Yi (Li, Yi.) [4] | Ding, Kai-Ning (Ding, Kai-Ning.) [5] | Zhang, Yong-Fan (Zhang, Yong-Fan.) [6]

Indexed by:

EI

Abstract:

Defect directional curvature KD-def was proposed as a reasonable criterion for the reactivities and adduct structures at the defective region of single-walled carbon nanotubes (SWCNTs). B3LYP/6-31G* calculations for the [2 + 1J and [1 + 1] additions of a series of 11-layer (n, n) (n = 4-8) and six-layer (10,0) SWCNTs with Stone-Wales defects showed that the K τ>def or its mean KM-def was a good index to judge the adduct structures and the reactivities. Adducts of the [2 + 1] additions were divided into two types: one was the adduct with the C-X-C configuration and corresponding to the large KD-def and the large binding energy, and another was the adduct with the closed -3MR structure and corresponding to the small KD-def and the small binding energy. It must be pointed out that, besides mainly relying on the KD-def,, the adduct structures and the reactivities of the [2 + 1] additions had been weakly affected by topologic structures. The calculated results for the [1 + 1] additions of the 11-layer (5,5) SWCNT with defect A revealed that the binding energies monotonously increased with the KM-def. © 2008 Wiley Periodicals, Inc.

Keyword:

Binding energy Defects Nanotubes Single-walled carbon nanotubes (SWCN)

Community:

  • [ 1 ] [Jia, Gui-Xiao]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
  • [ 2 ] [Li, Jun-Qian]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
  • [ 3 ] [Li, Jun-Qian]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, China
  • [ 4 ] [Chen, Lin-Gang]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
  • [ 5 ] [Li, Yi]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
  • [ 6 ] [Ding, Kai-Ning]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
  • [ 7 ] [Zhang, Yong-Fan]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China

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Source :

International Journal of Quantum Chemistry

ISSN: 0020-7608

Year: 2009

Issue: 4

Volume: 109

Page: 668-678

1 . 3 1 5

JCR@2009

2 . 3 0 0

JCR@2023

JCR Journal Grade:2

CAS Journal Grade:1

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count: 5

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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