Potential energy surface of hydrogen abstraction by an H atom on the monohydride Si(100) surface

The potential energy surface for hydrogen abstraction by a hydrogen atom on the monohydride Si(100) surface has been studied using density functional theory (DFT). The monohydride Si(100)-(2×1) surface is modeled with a Si9H14 cluster. The reaction is calculated in a collinear configuration. The non-local DFT calculation gives a zero reaction barrier which is in agreement with recent experimental observations.