Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5424453 | Surface Science | 2009 | 6 Pages |
Abstract
We systemically studied the OH-terminated diamond (0Â 0Â 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.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
H.X. Yang, L.F. Xu, C.Z. Gu, Z. Fang, S.B. Zhang, M. Chshiev,