Multiscale simulations of carbon nanotube nucleation and growth: Electronic structure calculations

J. C. Wells, D. W. Noid, B. G. Sumpter, R. F. Wood, Q. Zhang

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

Abstract

Several first-principles surface and bulk electronic structure calculations relating to the nucleation and growth of single-wall carbon nanotubes are described. Density-functional theory in various forms is used throughout. In the surface-related calculations, a 38-atom Ni cluster and several low-index Ni surfaces are investigated using pseudopotentials and plane-wave expansions. The energetic ordering of the sites for C atom adsorption is found to be the same, with the Ni(100) facet favored. The bulk diffusion coefficient of C in Ni as a function of cluster size and temperature is cal-culated from various molecular dynamics approaches. In another group of bulk-related calculations, Gaussian orbital basis sets are used to study a cluster or "flake" containing 14 C atoms. The flake is a segment of three hexagons from an "unrolled" carbon nanotube, with an armchair termination. The binding energies of C, Ni, Co, Fe, Cu, and Au atoms to it were calculated in an effort to gain insight into the mechanism for the high catalytic activity of Ni, Co, and Fe and the lack of it in Cu and Au. The binding energies of Cu and Au are about 1 eV less than those of the three catalytic elements. Similar methods are used to study the initial stages of nanotube growth within the context of classical nucleation theory. Finally, issues relating to the establishment of a fundamental catalytic mechanism are addressed.

Original languageEnglish
Pages (from-to)414-422
Number of pages9
JournalJournal of Nanoscience and Nanotechnology
Volume4
Issue number4
DOIs
StatePublished - Apr 2004

Keywords

  • Carbon Nanotubes
  • Catalysis Electronic Structure
  • Growth
  • Simulations

Fingerprint

Dive into the research topics of 'Multiscale simulations of carbon nanotube nucleation and growth: Electronic structure calculations'. Together they form a unique fingerprint.

Cite this