Abstract
On the basis of molecular-orbital linear-combination-of-atomic-orbitals calculations of the total energy and electronic structure for the HBC 7H 18 cluster with tetrahedral coordination, passivation of the boron acceptors by atomic hydrogen in diamond is explained. The most probable location of a hydrogen atom passivating the boron acceptor is believed to be in the tetrahedral interstitial position nearest to the boron atom. Electrical measurement data obtained on natural diamond implanted with boron ions and subsequently subjected to hydrogen plasma support the idea of hydrogen passivation.
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