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author:

Li, Junqian (Li, Junqian.) [1] | Chen, Yong (Chen, Yong.) [2] | Chen, Lingang (Chen, Lingang.) [3]

Indexed by:

SCIE

Abstract:

Directional curvature K-D, was proposed as a simple and efficient criterion for the formation energies and reactivities of defects in carbon and boron nitride nanotubes. Using the periodic density functional theory, the formation energies of Stone-Wales (SW) and divacancy (DV) defects in their armchair (5,5) and zigzag (10,0) nanotubes, as well as the binding energies of the O atom adducts on these defect sites are calculated. These calculated results are found to fit well with the theoretical predictions by the directional curvature K-D.

Keyword:

Community:

  • [ 1 ] [Li, Junqian]Fuzhou Univ, Dept Chem, Fuzhou 350002, Fujian, Peoples R China
  • [ 2 ] [Li, Junqian]Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Fujian, Peoples R China

Reprint 's Address:

  • 李俊钱

    [Li, Junqian]Fuzhou Univ, Dept Chem, Fuzhou 350002, Fujian, Peoples R China

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Source :

JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

ISSN: 0219-6336

Year: 2008

Issue: 4

Volume: 7

Page: 681-695

0 . 6 3 3

JCR@2008

2 . 4 0 0

JCR@2022

JCR Journal Grade:3

Cited Count:

WoS CC Cited Count: 4

SCOPUS Cited Count: 4

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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