Hydrogen Stabilization of (111) Nanodiamond

Abstract

Presented here are results of ab initio Density Functional Theory (DFT) structural relaxations performed on dehydrogenated and monohydrogenated nanocrystalline diamond structures of octahedral (111) and cuboctahedral morphologies, up to approximately 2nm in diameter. Our results in this size range show a transition of dehydrogenated nanodiamond clusters into carbon onion-like structures with preferential exfoliation of the C(111) surfaces, in agreement with experimental observations. However, we have found that this transition may be prevented by hydrogenation of the surfaces. Bonding between atoms in the surface layers of the relaxed structures and interlayer bonding has been investigated using Wannier functions.

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Document Details

Document Type
Technical Report
Publication Date
Jan 01, 2003
Accession Number
ADP014246

Entities

People

  • A. S. Barnard
  • I. K. Snook
  • N. A. Marks
  • S. P. Russo

Organizations

  • University of Sydney

Tags

Communities of Interest

  • Air Platforms

DTIC Thesaurus Topics

  • Brillouin Zones
  • Charge Density
  • Computational Chemistry Methods
  • Crystals
  • Energy
  • First Principles Calculations
  • Hydrogen
  • Hydrogenation
  • Materials
  • Nanocrystals
  • Nanomaterials
  • Nanotechnology
  • Numbers
  • Phase Transformations
  • Physics
  • Plane Waves
  • Technical Information Centers

Fields of Study

  • Physics

Readers

  • Nanocomposite Materials Science
  • Quantum spin resonance or Electron Paramagnetic Resonance spectroscopy.
  • Thin Film Deposition Science.