An ab initio local density functional pseudopotential calculation for H inside a 56-atom cluster, C 26 H 30 , shows that the bond-centred site is 1.9 eV more stable than the tetrahedrally sited interstitial. The stability of H 2 is also discussed and it is shown that H 2 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.
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Briddon et al. (1988) studied this question.
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