Stable hydroxyl network on diamond (0Â 0Â 1) via first-principles and MD investigation

We systemically studied the OH-terminated diamond (0 0 1) surfaces by first-principles calculations. A set of network structures are investigated, two of them are found to be energetically favored over a recently proposed anti-parallel configuration [S.J. Sque, R. Jones, P.B. Briddon, Phys. Rev. B 73 (2006) 085313]. The transition paths and barriers between the anti-parallel configuration and the network structures are calculated. Furthermore, using ab initio molecular dynamics, a scissor mode of pseudo-water molecules in vibrational spectra was found, which is in well agreement with available experiments.