Quantum chemical modeling of the interaction of hydrogen atoms with the (111) surface of silicon

The interaction of a hydrogen atom with the (111) face of silicon was studied by the MNDO method in a cluster approximation. The energy of adsorption of a hydrogen atom as well as the values of the barriers for its incorporation and desorption from the surface layer of silicon were calculated taking into account its structure relaxation. It was found that the hydrogen atom can penetrate into the crystal through its surface cavities.Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 28, No. 3, pp. 253–257, May–June, 1992.The authors wish to express their gratitude to P. A. Aleksandrova for fostering interest in the investigation and for her helpful suggestions.