Theoretical Studies of Clean and Hydrogenated Diamond (100) by Molecular Mechanics
RICE UNIV HOUSTON TX DEPT OF CHEMISTRY
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The atomic structure and energetics of the clean 100-2x1, 100- 2x1H monohydride, 100-1x12H 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.
- Organic Chemistry
- Physical Chemistry
- Atomic and Molecular Physics and Spectroscopy