Curvature effect of vacancies in single-walled carbon nanotubes - Details

author：

Jia, G. (Jia, G..) ^[1] | Pan, F. (Pan, F..) ^[2] | Bao, J. (Bao, J..) ^[3] | Song, X. (Song, X..) ^[4] | Zhang, Y. (Zhang, Y..) ^[5]

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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：

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

Community：

[ 1 ] [Jia, G.]School of Materials and Metallurgy, Inner Mongolia University of Science and Technology, Baotou, Inner-Mongolia, 014010, China
[ 2 ] [Pan, F.]School of Materials and Metallurgy, Inner Mongolia University of Science and Technology, Baotou, Inner-Mongolia, 014010, China
[ 3 ] [Bao, J.]School of Materials and Metallurgy, Inner Mongolia University of Science and Technology, Baotou, Inner-Mongolia, 014010, China
[ 4 ] [Song, X.]School of Materials and Metallurgy, Inner Mongolia University of Science and Technology, Baotou, Inner-Mongolia, 014010, China
[ 5 ] [Zhang, Y.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian, 350002, China

Reprint 's Address：

[Jia, G.]School of Materials and Metallurgy, Inner Mongolia University of Science and TechnologyChina

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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

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ESI Highly Cited Papers on the List： 0 Unfold All

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