Formation energy of dangling bonds on hydrogenated diamond surfaces: A first-principles study

We calculate the energy cost to create dangling bonds on hydrogenated diamond (001) surfaces by means of spin-polarized first-principle calculations. We demonstrate that the dangling bond formation energy depends on both the density and the arrangement of the dangling bonds already present on the surface. In particular, at low dangling bond density, hydrogen removal is less energetically costly than at high dangling bond density. We also find that adjacent dangling bonds are more stable in the antiferromagnetic configuration than in the ferromagnetic one. We provide quantitative information and a physical rationale of these phenomena. © 2012 American Physical Society.