Hydrogen in diamond
- 30 October 1988
- journal article
- Published by IOP Publishing in Journal of Physics C: Solid State Physics
- Vol. 21 (30), L1027-L1031
- https://doi.org/10.1088/0022-3719/21/30/005
Abstract
An ab initio local density functional pseudopotential calculation for H inside a 56-atom cluster, C26H30, shows that the bond-centred site is 1.9 eV more stable than the tetrahedrally sited interstitial. The stability of H2 is also discussed and it is shown that H2 dissociates into a complex band of a bond-centred hydrogen atom and, associated with it, the other hydrogen atom located at an anti-bonding site. This results in a defect that has filled levels near the valence band top. Some implications of these results are discussed.Keywords
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