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author:

Jia, Guixiao (Jia, Guixiao.) [1] | Pan, Fei (Pan, Fei.) [2] | Bao, Jinxiao (Bao, Jinxiao.) [3] | Song, Xiwen (Song, Xiwen.) [4] | Zhang, Yongfan (Zhang, Yongfan.) [5]

Indexed by:

EI

Abstract:

Defect curvature was developed based on our previous proposed direction curvature theory. Defect curvature, as a universal criterion, was used to identify reactivities of mono- and di-vacancies in single-walled carbon nanotubes. Calculated results at B3LYP/6-31G∗ level showed that, regardless of mono- and di-vacancies, vacancy formation energies Ef decreased with increasing defect curvature KV1(for mono-vacancies) or KV2 (for di-vacancies). Each defect model of mono-vacancies had two types of structural products. However, each defect model of di-vacancies was only corresponding to one structural product. In mono- or di-vacancies, large included angles between new formed C-C bonds (for mono-vacancies) or the linked C-C bonds of the 5-ring and 8-ring (for di-vacancies) and the tubular axis were corresponding to short C-C bonds and small Ef. These product structures for di-vacancies were related to the magnitude of KV2. © 2014 Elsevier B.V.

Keyword:

Covalent bonds Defects Density functional theory Nanotubes Single-walled carbon nanotubes (SWCN)

Community:

  • [ 1 ] [Jia, Guixiao]School of Materials and Metallurgy, Inner Mongolia University of Science and Technology, Baotou, Inner-Mongolia; 014010, China
  • [ 2 ] [Pan, Fei]School of Materials and Metallurgy, Inner Mongolia University of Science and Technology, Baotou, Inner-Mongolia; 014010, China
  • [ 3 ] [Bao, Jinxiao]School of Materials and Metallurgy, Inner Mongolia University of Science and Technology, Baotou, Inner-Mongolia; 014010, China
  • [ 4 ] [Song, Xiwen]School of Materials and Metallurgy, Inner Mongolia University of Science and Technology, Baotou, Inner-Mongolia; 014010, China
  • [ 5 ] [Zhang, Yongfan]Department of Chemistry, Fuzhou University, Fuzhou, Fujian; 350002, China

Reprint 's Address:

  • [jia, guixiao]school of materials and metallurgy, inner mongolia university of science and technology, baotou, inner-mongolia; 014010, china

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Source :

Surface Science

ISSN: 0039-6028

Year: 2015

Volume: 633

Page: 29-37

1 . 9 3 1

JCR@2015

2 . 1 0 0

JCR@2023

ESI HC Threshold:200

JCR Journal Grade:3

CAS Journal Grade:4

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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