DFT Modeling of SWCNT Growth on Iron Catalyst

Abstract

We performed simulations of initial stages of a carbon nanotube growth catalyzed by iron particles using all-electron density functional theory with generalized gradient approximation for the exchange-correlation functional. The systems studied are Fe4 + Cn for n=7-25, Fe10 + C15, and Fe10C15 + 10C. In addition, we performed a detailed study of development of different isomers in the Cn series, n=7-25.

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Document Details

Document Type
Technical Report
Publication Date
Nov 01, 2006
Accession Number
ADA481949

Entities

People

  • C. W. Bauschlicher Jr.
  • G. L. Gutsev
  • M. D. Mochena

Organizations

  • Florida A&M University

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Abstracts
  • Carbon Nanotubes
  • Chemistry
  • Composite Materials
  • Density Functional Theory
  • Electron Density
  • Electrons
  • Fullerenes
  • Geometry
  • Graphene
  • Graphitic Materials
  • Ground State
  • Materials
  • Materials Laboratories
  • Materials Processing
  • Particles
  • Simulations

Fields of Study

  • Physics

Readers

  • Nanocomposite Materials Science
  • Quantum Chemistry
  • Solar Physics

Technology Areas

  • Microelectronics