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 proceedingConference article published in proceeding or bookAcademic researchpeer-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 languageEnglish
Title of host publication2003 Nanotechnology Conference and Trade Show - Nanotech 2003
Pages154-157
Number of pages4
Volume3
Publication statusPublished - 1 Dec 2003
Event2003 Nanotechnology Conference and Trade Show - Nanotech 2003 - San Francisco, CA, United States
Duration: 23 Feb 200327 Feb 2003

Conference

Conference2003 Nanotechnology Conference and Trade Show - Nanotech 2003
Country/TerritoryUnited States
CitySan Francisco, CA
Period23/02/0327/02/03

Keywords

  • Adsorption
  • Carbon Nanotubes
  • Defects
  • First-principles calculation

ASJC Scopus subject areas

  • Engineering(all)

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