Theoretical Studies of Clean and Hydrogenated Diamond (100) by Molecular Mechanics

Abstract

The atomic structure and energetics of the clean (100)-(2x1), (100)- (2x1):H monohydride, (100)-(1x1):2H full dihydride, (100)-(3x1): 1.33H intermediate dihydride, and other intermediate hydride surfaces obtained by local removal of H atoms from or addition of H atoms to the (2x1) monohydride, are investigated by molecular mechanics (MM3). The monohydride phase is found to be the most stable thermodynamically and is predicted to be the dominant phase under chemical vapor deposition conditions. Gas-surface reactions relevant to diamond chemical vapor deposition involving hydrogen and the diamond (100)-(2x1) :H surface are discussed in light of the derived energetics.

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Document Details

Document Type
Technical Report
Publication Date
May 29, 1992
Accession Number
ADA252871

Entities

People

  • Mark P. D'evelyn
  • Yuemei L. Yang

Organizations

  • Rice University

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Alkanes
  • Alkynes
  • Atomic Structure
  • Chemical Compounds
  • Chemical Vapor Deposition
  • Chemistry
  • Energy
  • Heat Of Formation
  • Heat Of Reaction
  • Hydrocarbons
  • Materials
  • Military Research
  • New Jersey
  • Surface Chemistry
  • Surface Reactions
  • United States
  • Vapor Deposition

Fields of Study

  • Chemistry

Readers

  • Combustion science or combustion engineering.
  • Thin Film Deposition Science.