Effects of Stone-Wales defect on adsorption &insertion capacity of nanotubes

L. G. Zhou; F. Y. Meng; San-Qiang Shi

Effects of Stone-Wales defect on adsorption &insertion capacity of nanotubes

L. G. Zhou, F. Y. Meng, San-Qiang Shi

Research output: Chapter in book / Conference proceeding › Conference article published in proceeding or book › Academic research › peer-review

8 Citations (Scopus)

Abstract

Stone-Wales defect (a dipole of a 5-7 ring pair) is one of the most important defective structures in carbon nanotubes. Using a bond order potential combined with molecular dynamics, we found that this defect could form thermally at high temperature. A first-principles discrete variational method was applied to calculate the interactions of a Stone-Wales defect with foreign atoms such as H, B, C, N, O, F, Si, P, Li and Na. The results show that, adsorption of these atoms to heptagonal center is energetically preferred when compared with pentagonal or hexagonal centers. For defect free tubes, cohesive energies of H, C, N, O, F and P are positive or near zero, which indicates it would be difficult to bind these atoms to the wall of nanotubes. The presence of Stone-Wales defects is beneficial to the adsorption capacity of B, N, F, and Si among the 10 foreign atoms studied. Also, this defect can significantly reduce the resistant force of atom insertion through tube walls.

Original language	English
Title of host publication	2003 Nanotechnology Conference and Trade Show - Nanotech 2003
Pages	154-157
Number of pages	4
Volume	3
Publication status	Published - 1 Dec 2003
Event	2003 Nanotechnology Conference and Trade Show - Nanotech 2003 - San Francisco, CA, United States Duration: 23 Feb 2003 → 27 Feb 2003

Conference

Conference	2003 Nanotechnology Conference and Trade Show - Nanotech 2003
Country/Territory	United States
City	San Francisco, CA
Period	23/02/03 → 27/02/03

Keywords

Adsorption
Carbon Nanotubes
Defects
First-principles calculation

ASJC Scopus subject areas

General Engineering

Cite this

@inproceedings{3458686ce9b4478d90e00d98377a3a01,

title = "Effects of Stone-Wales defect on adsorption &insertion capacity of nanotubes",

abstract = "Stone-Wales defect (a dipole of a 5-7 ring pair) is one of the most important defective structures in carbon nanotubes. Using a bond order potential combined with molecular dynamics, we found that this defect could form thermally at high temperature. A first-principles discrete variational method was applied to calculate the interactions of a Stone-Wales defect with foreign atoms such as H, B, C, N, O, F, Si, P, Li and Na. The results show that, adsorption of these atoms to heptagonal center is energetically preferred when compared with pentagonal or hexagonal centers. For defect free tubes, cohesive energies of H, C, N, O, F and P are positive or near zero, which indicates it would be difficult to bind these atoms to the wall of nanotubes. The presence of Stone-Wales defects is beneficial to the adsorption capacity of B, N, F, and Si among the 10 foreign atoms studied. Also, this defect can significantly reduce the resistant force of atom insertion through tube walls.",

keywords = "Adsorption, Carbon Nanotubes, Defects, First-principles calculation",

author = "Zhou, {L. G.} and Meng, {F. Y.} and San-Qiang Shi",

year = "2003",

month = dec,

day = "1",

language = "English",

isbn = "0972842209",

volume = "3",

pages = "154--157",

booktitle = "2003 Nanotechnology Conference and Trade Show - Nanotech 2003",

note = "2003 Nanotechnology Conference and Trade Show - Nanotech 2003 ; Conference date: 23-02-2003 Through 27-02-2003",

}

TY - GEN

T1 - Effects of Stone-Wales defect on adsorption &insertion capacity of nanotubes

AU - Zhou, L. G.

AU - Meng, F. Y.

AU - Shi, San-Qiang

PY - 2003/12/1

Y1 - 2003/12/1

N2 - Stone-Wales defect (a dipole of a 5-7 ring pair) is one of the most important defective structures in carbon nanotubes. Using a bond order potential combined with molecular dynamics, we found that this defect could form thermally at high temperature. A first-principles discrete variational method was applied to calculate the interactions of a Stone-Wales defect with foreign atoms such as H, B, C, N, O, F, Si, P, Li and Na. The results show that, adsorption of these atoms to heptagonal center is energetically preferred when compared with pentagonal or hexagonal centers. For defect free tubes, cohesive energies of H, C, N, O, F and P are positive or near zero, which indicates it would be difficult to bind these atoms to the wall of nanotubes. The presence of Stone-Wales defects is beneficial to the adsorption capacity of B, N, F, and Si among the 10 foreign atoms studied. Also, this defect can significantly reduce the resistant force of atom insertion through tube walls.

AB - Stone-Wales defect (a dipole of a 5-7 ring pair) is one of the most important defective structures in carbon nanotubes. Using a bond order potential combined with molecular dynamics, we found that this defect could form thermally at high temperature. A first-principles discrete variational method was applied to calculate the interactions of a Stone-Wales defect with foreign atoms such as H, B, C, N, O, F, Si, P, Li and Na. The results show that, adsorption of these atoms to heptagonal center is energetically preferred when compared with pentagonal or hexagonal centers. For defect free tubes, cohesive energies of H, C, N, O, F and P are positive or near zero, which indicates it would be difficult to bind these atoms to the wall of nanotubes. The presence of Stone-Wales defects is beneficial to the adsorption capacity of B, N, F, and Si among the 10 foreign atoms studied. Also, this defect can significantly reduce the resistant force of atom insertion through tube walls.

KW - Adsorption

KW - Carbon Nanotubes

KW - Defects

KW - First-principles calculation

UR - http://www.scopus.com/inward/record.url?scp=6344280001&partnerID=8YFLogxK

M3 - Conference article published in proceeding or book

SN - 0972842209

VL - 3

SP - 154

EP - 157

BT - 2003 Nanotechnology Conference and Trade Show - Nanotech 2003

T2 - 2003 Nanotechnology Conference and Trade Show - Nanotech 2003

Y2 - 23 February 2003 through 27 February 2003

ER -

Effects of Stone-Wales defect on adsorption &insertion capacity of nanotubes

Abstract

Conference

Keywords

ASJC Scopus subject areas

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