Theoretical studies were made of the relaxations of mono-atomic SA, SB(b) and SB(n) steps, on the diamond(100)-(2 x 1) surface, using an ab initio molecular dynamics simulation method that was based upon density functional theory. Stable dimer structures were found in the upper and lower planes of the step surfaces; in agreement with experiment. Significant atomic relaxations occurred near to the step edges of SB(b) and SB(n) stepped surfaces induced by the creation of the steps. Atomic H adsorption on these step surfaces to form monohydride structures was energetically favourable. The presence of radical sites near to the step edges of SA, SB(n) and SB(b) were also simulated and local reconstruction involving the dimer containing the radical sites was found. Electronic charge density profiles of the filled states near to the Fermi level exhibited features associated with the dimer structures.

Structure of Diamond(100) Stepped Surfaces from ab initio Calculations. D.Alfonso, D.Drabold, S.Ulloa: Journal of Physics - Condensed Matter, 1996, 8[6], 641-7