• Complex
  • Title
  • Keyword
  • Abstract
  • Scholars
  • Journal
  • ISSN
  • Conference
成果搜索

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] (Scholars:章永凡)

Indexed by:

EI Scopus SCIE

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 E-f decreased with increasing defect curvatureKv(1), (for mono-vacancies) orKv(2) (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 Kv(2). (C) 2014 Elsevier B.V. All rights reserved.

Keyword:

Atomic vacancy Defect curvature Density functional theory Direction curvature theory Vacancy formation energy

Community:

  • [ 1 ] [Jia, GuiXiao]Inner Mongolia Univ Sci & Technol, Sch Met & Mat, Baotou 014010, Inner Mongolia, Peoples R China
  • [ 2 ] [Pan, Fei]Inner Mongolia Univ Sci & Technol, Sch Met & Mat, Baotou 014010, Inner Mongolia, Peoples R China
  • [ 3 ] [Bao, JinXiao]Inner Mongolia Univ Sci & Technol, Sch Met & Mat, Baotou 014010, Inner Mongolia, Peoples R China
  • [ 4 ] [Song, XiWen]Inner Mongolia Univ Sci & Technol, Sch Met & Mat, Baotou 014010, Inner Mongolia, Peoples R China
  • [ 5 ] [Zhang, YongFan]Fuzhou Univ, Dept Chem, Fuzhou 350002, Fujian, Peoples R China

Reprint 's Address:

  • [Jia, GuiXiao]Inner Mongolia Univ Sci & Technol, Sch Met & Mat, Baotou 014010, Inner Mongolia, Peoples R China

Show more details

Related Keywords:

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 Discipline: PHYSICS;

ESI HC Threshold:200

JCR Journal Grade:3

CAS Journal Grade:4

Cited Count:

WoS CC Cited Count: 5

SCOPUS Cited Count: 5

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

Online/Total:317/10834064
Address:FZU Library(No.2 Xuyuan Road, Fuzhou, Fujian, PRC Post Code:350116) Contact Us:0591-22865326
Copyright:FZU Library Technical Support:Beijing Aegean Software Co., Ltd. 闽ICP备05005463号-1