Ab Initio Study of Metal Atoms on SWNT Surface

Abstract

Interactions of metal atoms (Al, Ti) with semiconducting single walled carbon nanotube (SWNT) are investigated using first-principles pseudopotential calculations. Six different adsorption configurations for aluminum and titanium atoms are studied. Comparison of the energetics of these metal atoms on (8,0) SWNT surface shows significant differences in binding energy and diffusion barrier. These differences give an insight to explain why most of metal atoms (such as Al) form discrete particles on nanotube while continuous nanowires are obtained by using titanium in the experiment.

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Document Details

Document Type
Technical Report
Publication Date
Apr 01, 2001
Accession Number
ADP012152

Entities

People

  • Kyeongjae Cho
  • Shu Neng

Organizations

  • Stanford University

Tags

Communities of Interest

  • Advanced Electronics

DTIC Thesaurus Topics

  • Bonding
  • Carbon Nanotubes
  • Coatings
  • Density Functional Theory
  • Diffusion
  • Electron Beams
  • Energy
  • Engineering
  • Frequency
  • Fullerenes
  • Geometry
  • Graphene
  • Materials
  • Materials Science
  • Mechanical Properties
  • Paper
  • Schematic Diagrams

Fields of Study

  • Physics

Readers

  • Nanocomposite Materials Science
  • Quantum Chemistry